下载引文
下载引文
链接到html
标题化合物C28H(H)38O(运行)10,是天然的耳鼻喉科-卡乌拉烷二萜。它是一种含有八个手性中心的纯对映体,其绝对构型基于已知立体化学的相关化合物。

支持信息

到岸价格

结晶信息文件(CIF)https://doi.org/10.107/S1600536806042875/dn2067sup1.cif
包含全局数据块,I

香港特别行政区

结构系数文件(CIF格式)https://doi.org/10.107/S1600536806042875/dn2067Isup2.hkl
包含数据块I

CCDC参考:627485

关键指标

  • 单晶X射线研究
  • T型=294千
  • 平均值[西格玛](C-C)=0.005º
  • R(右)系数=0.038
  • 水风险系数=0.081
  • 数据与参数之比=9.6

检查CIF/PLATON结果

未发现语法错误
警报级别C 好F01_警报_2_C最小二乘拟合优度参数为超出范围0.80<>2.00给定的拟合优度=0.790平台063_ALERT_3_C晶体对于光束尺寸来说可能太大。。。。。。。0.65毫米PLAT220_警报_2_C大型非溶剂C Ueq(最大)/Ueq。。。2.95比率铭牌222_ALERT_3_C大型非溶剂H Ueq(最大值)/Ueq(最小值)。。。3.10比率铭牌230_铭牌_2_CC7-C8的Hirshfeld测试差异。。6.41苏平台242_警报_2_C检查C21与邻居相比的低Ueq平台242_警报2_C检查C23与邻居相比的低Ueq平台242_警报_2_C检查C27与邻居相比的低Ueq铭牌340_警报_3_CC-C债券的低债券精度(x 1000)Ang。。。5
警报级别G 参考03_图纸_4_G请检查Friedel对数量的估计值是否为对的。如果不是,请在_提交的CIF的publ_section_exptl_refinement部分。来自CIF:_diffrn_reflns_theta_max 26.99来自CIF:_reflns_number_total 3363对称唯一refns计数3363完整性(_总计/计算)100.00%测试3:检查Friedels的非中心结构Friedel对测量值估计0测得的Friedel对分数为0.000重原子类型Z>Si是否存在铭牌791_警报_1_G确认C1=的绝对配置。S公司铭牌791_警报_1_G确认C5=的绝对配置。R(右)平台791_警报1_G确认C8=的绝对配置。S公司铭牌791_警报_1_G确认C9=的绝对配置。S公司铭牌791_警报_1_G确认C10=的绝对配置。R(右)铭牌791_警报_1_G确认C11的绝对配置=。S公司铭牌791_警报_1_G确认C13=的绝对配置。S公司铭牌791_警报_1_G确认C15=的绝对配置。R(右)
0A级警报=一般情况:严重问题0B级警报=潜在的严重问题9C级警报=检查并解释9G级警报=一般警报;检查8警报类型1 CIF结构/语法错误,数据不一致或缺失6警告类型2结构模型可能错误或有缺陷的指示器3警报类型3结构质量可能较低的指示器1警报类型4改进、方法、查询或建议0警报类型5信息性消息,检查

计算详细信息顶部

数据收集:XSCANS公司(西门子,1994年);单元格细化:XSCANS公司; 数据缩减:SHELXTL公司(谢尔德里克,1997年b);用于求解结构的程序:SHELXS97标准(谢尔德里克,1997年a);用于优化结构的程序:SHELXL97型(谢尔德里克,1997年a);分子图形:ORTEP-3公司(Farrugia,1997年b);用于准备出版材料的软件:SHELXTL公司.

1α,6,11β,15β-四乙酰氧基-6,7-生态-7,20-固体-耳鼻喉科-kaur-16-ene系列顶部
水晶数据 顶部
C类28H(H)38O(运行)10D类x个=1.294毫克
第页= 534.58熔点:487 K
正交各向异性,P(P)212121K(K)α辐射,λ= 0.71073 Å
大厅符号:P2ac 2ab31次反射的单元参数
= 11.144 (2) Åθ= 2.2–14.7°
b条= 14.352 (2) ŵ=0.10毫米1
c(c)= 17.151 (2) ÅT型=294千
V(V)= 2743.2 (7) Å块,无色
Z轴= 40.65×0.35×0.27毫米
F类(000) = 1144
数据收集 顶部
西门子P4
衍射仪
R(右)整数= 0.017
辐射源:正常聚焦密封管θ最大值= 27.0°,θ最小值= 1.9°
石墨单色仪小时= 014
ω扫描k个= 018
3648次测量反射=121
3363个独立反射每97次反射中有3次标准反射
1716次反射> 2σ()强度衰减:2.1%
精炼 顶部
优化于F类2主原子位置定位:结构-变量直接方法
最小二乘矩阵:满二次原子位置:差分傅里叶映射
R(右)[F类2> 2σ(F类2)] = 0.038氢站点位置:从邻近站点推断
水风险(F类2) = 0.081受约束的氢原子参数
S公司= 0.79 w个=1/[σ2(F类o(o)2) + (0.038P(P))2]
哪里P(P)= (F类o(o)2+ 2F类c(c)2)/3
3363次反射(Δ/σ)最大值< 0.001
349个参数Δρ最大值=0.15埃
0个约束Δρ最小值=0.12埃
特殊细节 顶部

几何图形.所有e.s.d.(两个l.s.平面之间二面角的e.s.d.除外)使用全协方差矩阵进行估计在估计e.s.d.的距离、角度时单独考虑和扭转角;e.s.d.细胞内参数之间的相关性仅为当它们由晶体对称性定义时使用。近似(各向同性)细胞e.s.d.的处理用于估计涉及l.s.的e.s.d。飞机。

精炼.改进F类2对抗所有反射。加权R(右)-因子水风险和贴合度S公司基于F类2,常规R(右)-因素R(右)基于F类,使用F类设置为零消极的F类2。的阈值表达式F类2>σ(F类2)仅用于计算R(右)-因子(gt).并且与选择反射进行细化无关。R(右)-因素基于F类2从统计上看大约是两倍大作为那些基于F类、和R(右)-基于所有数据的因素甚至更大。

分数原子坐标和各向同性或等效各向同性位移参数2) 顶部
x个z(z)U型国际标准化组织*/U型等式
O1公司0.4815 (2)0.20063 (14)0.80841 (12)0.0597 (6)
氧气0.4197 (3)0.19593(16)0.92885 (13)0.0775 (8)
臭氧0.5462 (2)0.37683 (15)0.85187 (11)0.0563 (6)
O4号机组0.5941(2)0.52204 (18)0.88756 (14)0.0837 (8)
O5公司0.2341 (2)0.32231 (15)0.60528 (12)0.0600 (6)
O6公司0.2125 (3)0.43922 (18)0.52053 (16)0.0957 (9)
O7公司0.27261 (18)0.50721 (13)0.71704 (10)0.0486 (5)
O8号机组0.2612 (2)0.64692 (14)0.77492 (13)0.0694 (7)
O9号机组0.1857(2)0.19251 (15)0.75918 (11)0.0606 (6)
O10号机组0.0801 (3)0.07003 (17)0.80179(15)0.0890 (9)
C1类0.5410 (3)0.4029 (2)0.76947 (16)0.0460 (8)
上半年0.51650.46840.76660.055*
指挥与控制0.6627 (3)0.3951 (2)0.73331 (17)0.0544 (9)
过氧化氢0.68620.33010.72980.065*
过氧化氢0.72140.42770.76490.065*
C3级0.6567 (3)0.4378 (2)0.65256 (18)0.0624 (10)
H3A型0.73580.43530.62900.075*
H3B型0.63410.50290.65720.075*
补体第四成份0.5671 (3)0.3885 (2)0.59883(17)0.0525 (8)
C5级0.4418 (3)0.3761 (2)0.64077 (15)0.0458 (8)
H5型0.40530.43820.64060.055*
C6级0.3601 (3)0.3156 (2)0.58785 (17)0.0575 (9)
H6A型0.37260.33400.53400.069*
H6B型0.38450.25100.59270.069*
抄送70.4062 (4)0.2282 (2)0.8647 (2)0.0594 (10)
抄送80.3038 (3)0.2933 (2)0.84516 (16)0.0475(8)
C9级0.3195 (3)0.35912 (18)0.77162 (16)0.0420 (7)
H9型0.25910.33810.73400.050*
C10号机组0.4435 (3)0.34473 (18)0.73016 (16)0.0397 (7)
C11号机组0.2846(3)0.46020 (19)0.79211 (15)0.0447 (8)
H11型0.34900.48940.82240.054*
第12项0.1660 (3)0.4689 (2)0.83591 (18)0.0597 (9)
H12A型0.10090.47280.79850.072*
H12B型0.16640.52610.86610.072*
第13页0.1430 (3)0.3853 (2)0.8915 (2)0.0683(10)
H13型0.09300.40310.93600.082*
第14项0.2648 (3)0.3490(2)0.91734 (16)0.0623 (10)
H14A型0.25800.30940.96290.075*
H14B型0.32000.39960.92830.075*
第15项0.1890 (3)0.2349 (2)0.83479 (17)0.0553 (9)
H15型0.18550.18660.87510.066*
第16号0.0905 (4)0.3042 (3)0.8476 (2)0.0677 (10)
第17页0.0187 (4)0.2974 (3)0.8192 (3)0.1166 (18)
H17A型0.03950.24650.78850.140*
H17B型0.07500.34340.82980.140*
第18号0.5480 (3)0.4543 (2)0.52889 (17)0.0749 (11)
H18A型0.50970.51050.54630.112*
H18B型0.49820.42420.49080.112*
H18C型0.62420.46920.50600.112*
第19号0.6229 (3)0.2977 (2)0.56808 (19)0.0736 (11)
H19A型0.69210.31210.53690.110*
19亿英镑0.56510.26500.53690.110*
H19C型0.64650.25920.61120.110*
第20页0.4659 (3)0.23983 (19)0.73156 (16)0.0497 (8)
下午2点0.39880.20890.70650.060*
H20B型0.53710.22660.70100.060*
C21型0.5810 (3)0.4415 (3)0.9038 (2)0.0644 (10)
C22型0.5990 (4)0.3984 (3)0.98173 (18)0.1032 (15)
H22A型0.68240.40140.99550.155*
H22B水0.57370.33450.98020.155*
H22C(H22C)0.55250.43161.01980.155*
C23型0.1707 (4)0.3882 (3)0.5675 (2)0.0680 (11)
C24型0.0438 (4)0.3871(3)0.5937 (3)0.1008 (14)
H24A型0.03070.43690.63010.151*
H24B型0.02660.32860.61850.151*
硫酸(H24C)0.00810.39500.54950.151*
C25型0.2624 (3)0.6006 (2)0.7163 (2)0.0535 (9)
C26型0.2530 (3)0.6360 (2)0.63549(18)0.0700 (10)
H26A型0.25810.70280.63580.105*
硫化氢6b0.17750.61730.61350.105*
H26C型0.31730.61090.60470.105*
第27页0.1261 (3)0.1119 (2)0.7496 (2)0.0583 (9)
C28型0.1243 (3)0.0857 (2)0.66549 (18)0.0750 (12)
H28A型0.10290.02120.66050.113*
H28B型0.20240.09560.64330.113*
H28C型0.06650.12340.63850.113*
原子位移参数(2) 顶部
U型11U型22U型33U型12U型13U型23
O1公司0.0759 (16)0.0500 (13)0.0532 (13)0.0083 (13)0.0045(13)0.0110 (12)
氧气0.108 (2)0.0738 (16)0.0507 (14)0.0019 (16)0.0030 (15)0.0231 (13)
臭氧0.0715(16)0.0584 (13)0.0391 (12)0.0076 (13)0.0101 (11)0.0024 (12)
O4号机组0.111 (2)0.0725 (17)0.0674 (17)0.0146 (17)0.0090 (16)0.0153 (14)
O5公司0.0642 (17)0.0684 (15)0.0475 (13)0.0029 (13)0.0093 (12)0.0045 (12)
O6公司0.120 (3)0.0819 (18)0.085 (2)0.0045 (19)0.0167(19)0.0219 (17)
O7公司0.0630 (14)0.0406 (11)0.0422 (11)0.0063 (11)0.0003(11)0.0027 (10)
O8号机组0.0945 (19)0.0467 (12)0.0670 (15)0.0048 (14)0.0050(15)0.0109 (12)
O9号机组0.0743 (16)0.0565 (13)0.0510 (13)0.0206 (13)0.0086 (12)0.0079 (11)
O10号机组0.116 (2)0.0720 (17)0.0790 (18)0.0389 (17)0.0055 (19)0.0101 (15)
C1类0.057 (2)0.0460 (17)0.0349 (17)0.0003 (16)0.0000 (17)0.0031 (14)
指挥与控制0.052 (2)0.056 (2)0.056(2)0.0030 (17)0.0042 (18)0.0013 (18)
C3级0.057 (2)0.066 (2)0.065 (2)0.005 (2)0.0158(19)0.006 (2)
补体第四成份0.060 (2)0.056 (2)0.0413 (17)0.0077 (18)0.0108 (18)0.0025(18)
C5级0.057 (2)0.0414 (16)0.0390 (16)0.0020 (17)0.0004 (17)0.0045 (15)
C6级0.070 (3)0.062 (2)0.0409 (19)0.0061 (19)0.0031 (18)0.0071 (17)
抄送70.087 (3)0.046 (2)0.045 (2)0.009 (2)0.001 (2)0.0039 (18)
抄送80.063 (2)0.0429 (17)0.0360 (16)0.0017 (18)0.0042 (16)0.0025(15)
C9级0.055 (2)0.0368 (16)0.0342 (16)0.0027 (15)0.0022 (15)0.0038 (14)
C10号机组0.0486(19)0.0354 (15)0.0350 (16)0.0021 (14)0.0010 (16)0.0007 (13)
C11号机组0.049 (2)0.0437(17)0.0411 (17)0.0042 (16)0.0007 (16)0.0042 (15)
第12项0.064 (2)0.054 (2)0.061 (2)0.0043 (19)0.0139 (19)0.0102 (18)
第13页0.078 (3)0.068 (2)0.059 (2)0.004 (2)0.031 (2)0.005 (2)
第14项0.096 (3)0.0537 (19)0.0373 (17)0.007 (2)0.0123 (19)0.0033 (16)
第15项0.070(2)0.056 (2)0.0406 (19)0.0115 (19)0.0091 (18)0.0059 (16)
第16号0.059 (2)0.064(2)0.081 (3)0.007 (2)0.027 (2)0.007 (2)
第17页0.061 (3)0.089 (3)0.200 (5)0.006(3)0.018 (4)0.030 (4)
第18号0.090 (3)0.085 (3)0.0496 (19)0.003 (2)0.017(2)0.011 (2)
第19号0.082 (3)0.076 (2)0.063 (2)0.015 (2)0.016 (2)0.013 (2)
第20页0.064 (2)0.0430 (17)0.0426 (19)0.0037 (17)0.0064 (18)0.0002 (15)
C21型0.072 (3)0.075 (2)0.046 (2)0.003 (2)0.007 (2)0.013 (2)
C22型0.143 (4)0.123 (3)0.044(2)0.016(3)0.031 (2)0.001 (2)
C23型0.084 (3)0.060 (2)0.060 (2)0.008 (2)0.027(2)0.013 (2)
C24型0.082 (3)0.101 (3)0.120 (4)0.021 (3)0.019 (3)0.026 (3)
C25型0.054 (2)0.0389(18)0.068 (2)0.0034 (16)0.002 (2)0.0024 (18)
C26型0.093(3)0.0530 (19)0.064 (2)0.010 (2)0.011 (2)0.0091 (18)
第27页0.052 (2)0.056 (2)0.067 (2)0.007 (2)0.0064 (19)0.001 (2)
C28型0.087 (3)0.073 (2)0.065 (2)0.021 (2)0.006 (2)0.0097 (19)
几何参数(λ,º) 顶部
O1-C7型1.339(4)C11-C12号机组1.525 (4)
O1-C20型1.444 (3)C11-H11型0.9800
O2-7型1.204 (3)C12-C13型1.553 (4)
O3-C21型1.343 (4)C12-H12A型0.9700
臭氧-C11.463 (3)C12-H12B型0.9700
O4-C21型1.198 (4)C13至C161.505 (5)
O5-C23型1.347 (4)C13至C141.519 (5)
O5-C6型1.438 (4)C13-H13型0.9800
O6-C23型1.184 (4)C14-H14A型0.9700
O7-C25型1.345 (3)C14-H14B型0.9700
O7-C11型1.460 (3)C15至C161.497 (5)
O8-C25型1.205 (3)2015年5月15日0.9800
O9-C27型1.344 (4)C16-C17号1.314 (5)
O9-C15号机组1.433(3)C17-H17A型0.9300
O10-C27型1.194 (4)C17-H17B型0.9300
C1-C2类1.495 (4)C18-H18A型0.9600
C1-C10号机组1.528 (4)C18-H18B型0.9600
C1-H1型0.9800C18-H18C型0.9600
C2-C3型1.516 (4)C19-H19A型0.9600
C2-H2A型0.9700C19-H19B型0.9600
C2-H2B型0.970019世纪19年代0.9600
C3-C4型1.532 (4)C20-H20A型0.9700
C3-H3A型0.9700C20-H20B0.9700
C3-H3B型0.9700C21-C22型1.486 (4)
C4-C19型1.538(4)C22-H22A型0.9600
C4-C18型1.541 (4)C22-H22B型0.9600
C4-C5型1.580 (4)C22-H22C型0.9600
C5至C61.552 (4)C23-C24型1.484 (5)
C5至C101.598 (4)C24-H24A型0.9600
C5-H5型0.9800C24-H24B型0.9600
C6-H6A型0.9700C24-H24C型0.9600
C6-H6B型0.9700C25-C26型1.480 (4)
C7-C81.512 (5)C26-H26A型0.9600
C8-C14号机组1.537 (4)C26-H26B型0.9600
C8-C15号机组1.540(4)C26-H26C型0.9600
C8-C9型1.585 (4)C27-C28型1.491 (4)
C9-C11型1.543(4)C28-H28A型0.9600
C9-C10型1.568 (4)C28-H28B型0.9600
C9-H90.9800C28-H28C型0.9600
C10-C20号机组1.526 (4)
C7-O1-C20型117.9 (2)C14-C13-C12107.2 (3)
C21-O3-C1118.3 (2)C16-C13-H13型111.7
C23-O5-C6117.3 (3)C14-C13-H13型111.7
C25-O7-C11型118.5 (2)C12-C13-H13111.7
C27-O9-C15型119.3 (2)C13-C14-C8型101.3 (3)
臭氧-C1-C2110.2(3)C13-C14-H14A型111.5
臭氧-C1-C10108.3 (2)C8-C14-H14A型111.5
C2-C1-C10114.9 (2)C13-C14-H14B111.5
臭氧-C1-H1107.7C8-C14-H14B111.5
C2-C1-H1型107.7H14A-C14-H14B109.3
C10-C1-H1107.7O9-C15-C16号机组113.3 (3)
C1-C2-C3108.0 (3)O9-C15-C8号机组110.9 (2)
C1-C2-H2A110.1C16-C15-C8型103.3 (3)
C3-C2-H2A110.1O9-C15-H15型109.7
C1-C2-H2B110.1C16-C15-H15型109.7
C3-C2-H2B细胞110.1C8-C15-H15型109.7
H2A-C2-H2B型108.4C17-C16-C15型125.1(4)
C2-C3-C4型113.0 (3)C17-C16-C13型127.1 (4)
C2-C3-H3A型109C15-C16-C13型107.6 (3)
C4-C3-H3A型109C16-C17-H17A型120
C2-C3-H3B型109C16-C17-H17B型120
C4-C3-H3B型109H17A-C17-H17B型120
H3A-C3-H3B型107.8C4-C18-H18A型109.5
C3-C4-C19型109.5(3)C4-C18-H18B型109.5
C3-C4-C18型105.9 (3)H18A-C18-H18B109.5
C19-C4-C18型108.0 (3)C4-C18-H18C型109.5
C3-C4-C5型110.7 (2)H18A-C18-H18C型109.5
C19-C4-C5型114.7 (3)H18B-C18-H18C型109.5
C18-C4-C5型107.5(3)C4-C19-H19A型109.5
C6-C5-C4108.4 (2)C4-C19-H19B型109.5
C6-C5-C10型114.2 (2)H19A-C19-H19B109.5
C4-C5-C10型117.3 (3)C4-C19-H19C型109.5
C6-C5-H5型105.3H19A-C19-H19C109.5
C4-C5-H5型105.3H19B-C19-H19C109.5
C10-C5-H5型105.3O1-C20-C10型114.7 (2)
O5-C6-C5型114.4 (3)O1-C20-H20A型108.6
O5-C6-H6A型108.6C10-C20-H20A型108.6
C5-C6-H6A108.6O1-C20-H20B型108.6
O5-C6-H6B型108.6C10-C20-H20B108.6
C5-C6-H6B型108.6H20A-C20-H20B107.6
H6A-C6-H6B型107.6臭氧-C21-O3123.2 (3)
O2-C7-O1型117.8 (3)O4-C21-C22型126.4 (4)
O2-C7-C8型122.3 (3)O3-C21-C22型110.4 (3)
O1-C7-C8型119.8 (3)C21-C22-H22A型109.5
C7-C8-C14号机组110.9 (3)C21-C22-H22B型109.5
C7-C8-C15型108.4 (2)H22A-C22-H22B型109.5
C14-C8-C15型98.1 (3)C21-C22-H22C型109.5
C7-C8-C9117.5(3)H22A-C22-H22C型109.5
C14-C8-C9111.2 (2)H22B-C22-H22C型109.5
C15-C8-C9108.9 (2)O6-C23-O5123.7 (4)
C11-C9-C10型116.7 (2)O6-C23-C24型126.0 (4)
C11-C9-C8型110.6(2)O5-C23-C24型110.3 (4)
C10-C9-C8112.3 (2)C23-C24-H24A型109.5
C11-C9-H9型105.4C23-C24-H24B型109.5
C10-C9-H9型105.4H24A-C24-H24B109.5
C8-C9-H9型105.4C23-C24-H24C型109.5
C20-C10-C1型114.6 (2)H24A-C24-H24C109.5
C20-C10-C9型105.5 (2)H24B-C24-H24C109.5
C1-C10-C9110.8 (2)O8-C25-O7型122.9 (3)
C20-C10-C5型107.2(2)O8-C25-C26型126.2 (3)
C1-C10-C5型106.1 (2)O7-C25-C26型110.9 (3)
C9-C10-C5112.8 (2)C25-C26-H26A型109.5
O7-C11-C12号机组108.5 (2)C25-C26-H26B型109.5
O7-C11-C9型104.9(2)H26A-C26-H26B型109.5
C12-C11-C9114.0 (2)C25-C26-H26C型109.5
O7-C11-H11型109.7H26A-C26-H26C型109.5
C12-C11-H11型109.7H26B-C26-H26C109.5
C9-C11-H11109.7O10-C27-O9型123.6 (3)
C11-C12-C13型112.4 (3)O10-C27-C28型126.3 (3)
C11-C12-H12A型109.1O9-C27-C28型110.0 (3)
C13-C12-H12A型109.1C27-C28-H28A型109.5
C11-C12-H12B型109.1C27-C28-H28B型109.5
C13-C12-H12B型109.1H28A-C28-H28B109.5
H12A-C12-H12B型107.8C27-C28-H28C型109.5
C16-C13-C14型103.2 (3)H28A-C28-H28C109.5
C16-C13-C12110.8(3)H28B-C28-H28C型109.5
C1-C2-C3-C4型60.8 (3)C8-C9-C11-C12号机组47.1 (3)
C2-C3-C4-C5型49.3 (4)C9-C11-C12-C1333.9 (3)
C3-C4-C5-C10型42.2 (4)C11-C12-C13-C1429.1 (4)
O1-C7-C8-C925.5 (4)C8-C13-C14-C15号机组31.66 (18)
C7-C8-C9-C100.0 (3)C13-C14-C15-C167.7 (2)
C8-C9-C10-C20型40.0 (3)
表1折叠参数的值φ,θ和Q在四个环 顶部
戒指原子序列φΘ
A类C1-C2-C3-C4-C5-C10-138 (1)°166.3 (3)°0.556 (3)Å
B类C8-C9-C10-C20-O1-C7146.6 (3)°69.1 (3)°0.573 (3)Å
C类C8-C9-C11-C12-C13-C14-72.1 (2)°78.9 (2)°0.829(3)Å
D类C8-C14-C13-C16-C1513.5 (4)°0.505 (3)Å
 

跟随Acta Cryst。E类
注册电子通知
跟随Acta Cryst。在推特上
在脸书上关注我们
注册RSS订阅源