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在标题化合物中,C24H(H)222N个2O(运行)2S、 由2-(2-甲氧基苯基磺胺酰氯)苯甲酰氯和1-(2,3-二氯苯基)哌嗪合成,哌嗪环采用正常的椅子构象。

支持信息

到岸价

结晶信息文件(CIF)https://doi.org/10.107/S1600536806004739/fl6211sup1.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/S1600536806004739/fl6211Isup2.hkl
包含数据块I

CCDC参考:601167

关键指标

  • 单晶X射线研究
  • T型=294千
  • 平均值[西格玛](C-C)=0.004Å
  • R(右)系数=0.045
  • 水风险系数=0.107
  • 数据与参数之比=16.3

检查CIF/PLATON结果

未发现语法错误
警报级别C 铭牌125_警报_4_C没有给定_symmetry_space_group_name_Hall?
0A级警报=一般情况下:严重问题0B级警报=潜在的严重问题1C级警报=检查并解释0G级警报=一般警报;检查0 ALERT类型1 CIF构造/语法错误,数据不一致或丢失0警报类型2结构模型可能错误或有缺陷的指示器0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

计算详细信息顶部

数据收集:智能(布鲁克,1997);单元格细化:智能; 数据缩减:圣保罗(布鲁克,1997);用于求解结构的程序:SHELXS97标准(谢尔德里克,1997);用于优化结构的程序:SHELXL97型(谢尔德里克,1997);分子图形:SHELXTL公司(布鲁克,1997);用于准备出版材料的软件:SHELXTL公司.

[4-(2,3-二氯苯基)哌嗪-1-基][2-(2-甲氧基苯基磺胺基)苯基]甲酮顶部
水晶数据 顶部
C类24H(H)222N个2O(运行)2S公司F类(000) = 984
M(M)第页= 473.40x个=1.412毫克米
单诊所,P(P)21/c(c)K(K)α辐射,λ= 0.71073 Å
= 17.034 (3) Å2087次反射的细胞参数
b条= 7.6898 (14) Åθ= 2.4–21.9°
c(c)=17.229(3)ŵ=0.41毫米1
β= 99.344 (3)°T型=294千
= 2226.9 (7) Å块状,无色
Z轴= 40.24×0.22×0.20毫米
数据收集 顶部
Bruker SMART CCD区域探测器
衍射仪
4587独立反射
辐射源:细焦点密封管2529次反射> 2σ()
石墨单色仪R(右)整数=0.054
φω扫描θ最大= 26.5°,θ最小值= 1.2°
吸收校正:多扫描
(SADABS;布鲁克,1997)
小时=2119
T型最小值= 0.900,T型最大= 0.921k个=79
12169次测量反射=2118
精炼 顶部
上的细化F类20个约束
最小二乘矩阵:完整受约束的氢原子参数
R(右)[F类2> 2σ(F类2)] = 0.045 w个= 1/[σ2(F类o(o)2) + (0.041P(P))2+ 0.1467P(P)]
哪里P(P)= (F类o(o)2+ 2F类c(c)2)/3
水风险(F类2) = 0.107(Δ/σ)最大= 0.003
S公司= 0.99Δρ最大=0.22埃
4587次反射Δρ最小值=0.21埃
282个参数
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从统计数据来看大约是两倍大作为那些基于F类、和R(右)-基于所有数据的系数将为甚至更大。

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)单位国际标准化组织*/单位等式
S1(第一阶段)0.34929 (4)0.02950 (9)0.03287 (4)0.0472 (2)
第1类0.00184 (4)0.40743(11)0.20221 (4)0.0617 (3)
二氧化氯0.10471 (5)0.69113 (12)0.10512 (5)0.0741(3)
O1公司0.24631 (11)0.0927 (3)0.09742 (10)0.0551 (5)
氧气0.29077 (11)0.2025 (2)0.18877 (11)0.0544 (5)
N1型0.26497 (12)0.0807 (3)0.20887 (12)0.0391 (5)
氮气0.16291 (12)0.3634 (3)0.15770 (12)0.0400 (6)
C1类0.34761 (15)0.1893 (3)0.00088 (15)0.0375 (6)
指挥与控制0.29192(16)0.2292 (4)0.06588 (15)0.0415 (7)
C3类0.28688 (19)0.3977 (4)0.09438 (16)0.0541 (8)
H3级0.24960.42490.13840.065*
补体第四成份0.3362 (2)0.5254 (4)0.05848 (17)0.0624 (9)
H4型0.33240.63810.07830.075*
C5级0.3912 (2)0.4869 (4)0.00660 (18)0.0612 (9)
H5型0.42460.57330.03100.073*
C6级0.39692 (17)0.3187 (4)0.03577 (16)0.0479 (7)
H6型0.43460.29290.07960.057*
抄送70.18830 (18)0.1266 (4)0.16529 (16)0.0648 (9)
H7A型0.21440.16500.20760.097*
H7B型0.15890.02220.18060.097*
H7C型0.15250.21540.15330.097*
C80.42141(15)0.0236 (3)0.11991 (14)0.0368 (6)
C9级0.50035 (17)0.0597 (4)0.11614 (17)0.0474(7)
H9型0.51570.08130.06770.057*
C10号机组0.55623 (17)0.0638 (4)0.18328 (18)0.0520 (8)
H10型0.60920.08750.18020.062*
第11条0.53368 (16)0.0328 (4)0.25508 (17)0.0477 (8)
H11型0.57150.03570.30050.057*
第12项0.45597 (16)0.0023 (3)0.26019(15)0.0411 (7)
H12型0.44130.02350.30900.049*
第13页0.39881 (14)0.0065 (3)0.19291 (14)0.0334 (6)
第14项0.31333(15)0.0512 (4)0.19698 (14)0.0362 (6)
第15项0.17878 (15)0.0583 (3)0.19848 (16)0.0425(7)
H15A型0.16030.08000.24800.051*
H15B型0.16510.06040.18260.051*
第16号0.13837 (15)0.1828 (3)0.13653 (15)0.0425 (7)
H16A型0.15270.15360.08590.051*
H16B型0.08110.17230.13240.051*
第17页0.24925(15)0.3804 (3)0.16169 (16)0.0456 (7)
H17A型0.26540.49950.17400.055*
H17B型0.26400.35060.11130.055*
第18页0.29031 (16)0.2604 (3)0.22434 (17)0.0490 (8)
H18A型0.34740.26850.22630.059*
H18B型0.27820.29600.27510.059*
第19页0.11593 (16)0.4963 (3)0.11632 (14)0.0377 (7)
C20个0.14566 (18)0.6062 (4)0.06411 (16)0.0509 (8)
氢200.19720.58990.05400.061*
C21型0.0998 (2)0.7396 (4)0.02689 (17)0.0590 (9)
H21型0.12120.81410.00670.071*
C22型0.0230 (2)0.7628 (4)0.03910 (17)0.0587 (9)
硫化氢0.00830.84990.01240.070*
C23型0.00755 (16)0.6563 (4)0.09105 (16)0.0463 (7)
C24型0.03886(16)0.5262 (3)0.13112 (14)0.0412 (7)
原子位移参数(2) 顶部
单位11单位22单位33单位12单位13单位23
S1(第一阶段)0.0574 (5)0.0375 (4)0.0431 (4)0.0030 (4)0.0026 (3)0.0008 (4)
第1类0.0486 (5)0.0746 (6)0.0648 (5)0.0047 (4)0.0178 (4)0.0180 (4)
二氧化氯0.0577 (6)0.0848 (7)0.0774 (6)0.0291 (5)0.0040 (4)0.0028(5)
O1公司0.0572 (13)0.0530 (13)0.0492 (12)0.0046 (10)0.0091 (10)0.0010 (10)
氧气0.0521 (13)0.0280 (11)0.0827 (15)0.0038 (10)0.0097(11)0.0015 (10)
N1型0.0306 (13)0.0322 (13)0.0534 (14)0.0015 (10)0.0036 (10)0.0028 (11)
氮气0.0341 (14)0.0304 (12)0.0541(15)0.0041 (10)0.0028 (11)0.0008 (11)
C1类0.0443 (17)0.0341 (16)0.0350 (15)0.0039 (13)0.0091 (13)0.0025 (13)
指挥与控制0.0484 (18)0.0415 (18)0.0354 (16)0.0037 (14)0.0096 (14)0.0014 (14)
C3类0.072 (2)0.048 (2)0.0407 (17)0.0072 (17)0.0046 (15)0.0037 (16)
补体第四成份0.099 (3)0.0386 (18)0.051(2)0.0008 (19)0.0151 (19)0.0046 (16)
C5级0.085 (2)0.041(2)0.058 (2)0.0092 (17)0.0106 (18)0.0037 (17)
C6级0.059 (2)0.0382 (18)0.0439 (17)0.0013 (15)0.0008 (14)0.0023 (14)
抄送70.060 (2)0.078(2)0.0501 (19)0.0023 (18)0.0091 (16)0.0002 (18)
C80.0409 (17)0.0286 (14)0.0399(16)0.0016 (12)0.0036 (13)0.0012 (12)
C9级0.0469 (19)0.0486 (19)0.0493 (18)0.0058 (15)0.0157 (15)0.0089 (15)
C10号机组0.0367 (17)0.051 (2)0.070 (2)0.0034 (14)0.0128 (16)0.0092 (17)
第11条0.0365 (18)0.0486 (18)0.0528 (19)0.0085 (14)0.0082 (14)0.0100 (15)
第12项0.0420 (18)0.0413 (17)0.0394(16)0.0065 (13)0.0044(13)0.0011 (13)
第13页0.0334 (15)0.0248 (14)0.0416 (16)0.0023 (11)0.0046 (12)0.0031 (12)
第14项0.0390 (17)0.0318(16)0.0360 (15)0.0011 (13)0.0010 (12)0.0029 (13)
第15项0.0363 (17)0.0380 (16)0.0529 (17)0.0017 (13)0.0065(13)0.0030 (14)
第16号0.0373 (16)0.0390 (17)0.0496 (17)0.0064 (13)0.0026 (13)0.0027 (14)
第17页0.0330 (17)0.0317 (16)0.072 (2)0.0052 (13)0.0091 (14)0.0077 (15)
第18页0.0356 (16)0.0355 (17)0.073 (2)0.0005 (13)0.0010 (14)0.0151 (16)
第19页0.0420 (17)0.0345 (16)0.0352 (15)0.0004(13)0.0018 (13)0.0025 (13)
C20个0.055 (2)0.0482 (19)0.0503 (18)0.0024 (16)0.0112 (15)0.0037 (16)
C21型0.073 (2)0.050 (2)0.054 (2)0.0099 (18)0.0100(17)0.0107 (16)
C22型0.073 (2)0.0437 (19)0.053 (2)0.0062 (17)0.0108 (17)0.0039(16)
C23型0.0486 (19)0.0432 (18)0.0440 (17)0.0028 (15)0.0022 (14)0.0053 (15)
C24型0.0433 (17)0.0411 (16)0.0377 (16)0.0030 (14)0.0021 (13)0.0024 (14)
几何参数(λ,º) 顶部
S1-C1号机组1.769 (3)C9-C10型1.374(4)
S1-C8号机组1.778 (3)C9-H90.9300
氯离子-C241.727 (3)C10-C111.374(4)
氯化物-C231.732 (3)C10-H10型0.9300
O1-C2型1.365(3)C11-C12号机组1.368 (3)
O1-C7型1.427 (3)C11-H11型0.9300
氧气-C141.226 (3)C12-C13型1.388 (3)
N1-C14号机组1.343 (3)C12-H12型0.9300
N1-C18型1.459 (3)C13至C141.509(3)
N1-C15号机组1.460(3)C15至C161.513 (3)
N2-C19型1.417 (3)C15-H15A型0.9700
N2-C17型1.467(3)C15-H15B型0.9700
N2-C16型1.479 (3)C16-H16A型0.9700
C1-C6号机组1.376 (4)C16-H16B型0.9700
C1-C2类1.401 (3)C17-C18型1.503 (4)
C2-C3型1.383 (4)C17-H17A型0.9700
C3-C4型1.373 (4)C17-H17B型0.9700
C3-H3型0.9300C18-H18A型0.9700
C4-C5型1.372 (4)C18-H18B型0.9700
C4-H4型0.9300C19-C20型1.389 (3)
C5至C61.385(4)C19-C24号1.396(4)
C5-H5型0.9300C20-C21型1.382 (4)
C6-H6型0.9300C20-H20型0.9300
C7-H7A型0.9600C21-C221.369 (4)
C7-H7B型0.9600C21-H21型0.9300
C7-H7C型0.9600C22-C23型1.376 (4)
C8-C9型1.385(4)C22-H22型0.9300
C8-C13号机组1.393 (3)C23-C24型1.388 (4)
C1-S1-C8102.28 (12)C12-C13-C14型121.2 (2)
C2-O1-C7型117.4 (2)C8-C13-C14号机组119.3 (2)
C14-N1-C18124.9 (2)O2-C14-N1型123.1 (2)
C14-N1-C15型121.4 (2)氧气-C14-C13119.8 (2)
C18-N1-C15型113.3 (2)N1-C14-C13号机组117.1 (2)
C19-N2-C17型116.1(2)N1-C15-C16型110.2 (2)
C19-N2-C16型116.1(2)N1-C15-H15A型109.6
C17-N2-C16型109.7 (2)C16-C15-H15A型109.6
C6-C1-C2型118.9 (2)N1-C15-H15B型109.6
C6-C1-S1型125.0 (2)C16-C15-H15B109.6
C2-C1-S1型116.0 (2)H15A-C15-H15B108.1
O1-C2-3型125.5 (3)N2-C16-C15型110.0 (2)
O1-C2-C1型115.1 (2)N2-C16-H16A型109.7
C3-C2-C1119.4 (3)C15-C16-H16A109.7
C4-C3-C2型120.8 (3)N2-C16-H16B型109.7
C4-C3-H3基因119.6C15-C16-H16B型109.7
C2-C3-H3型119.6H16A-C16-H16B型108.2
C5-C4-C3120.1 (3)N2-C17-C18型109.0 (2)
C5-C4-H4120N2-C17-H17A型109.9
C3至C4120C18-C17-H17A型109.9
C4-C5-C6119.8 (3)N2-C17-H17B型109.9
C4-C5-H5型120.1C18-C17-H17B型109.9
C6-C5-H5型120.1H17A-C17-H17B型108.3
C1-C6-C5型121.0 (3)N1-C18-C17型111.1 (2)
C1-C6-H6型119.5N1-C18-H18A型109.4
C5-C6-H6119.5C17-C18-H18A型109.4
O1-C7-H7A109.5N1-C18-H18B型109.4
O1-C7-H7B型109.5C17-C18-H18B型109.4
H7A-C7-H7B型109.5H18A-C18-H18B108
O1-C7-H7C型109.5C20-C19-C24型118.1 (3)
H7A-C7-H7C型109.5C20-C19-N2型122.0 (2)
H7B-C7-H7C型109.5C24-C19-N2型119.9 (2)
C9-C8-C13119.2 (2)C21-C20-C19型120.9 (3)
C9-C8-S1型119.9 (2)C21-C20-H20119.5
C13-C8-S1型120.7 (2)C19-C20-H20119.5
C10-C9-C8号机组120.7 (3)C22-C21-C20型120.5 (3)
C10-C9-H9型119.7C22-C21-H21型119.8
C8-C9-H9型119.7C20-C21-H21型119.8
C11-C10-C9119.8 (3)C21-C22-C23型119.6 (3)
C11-C10-H10型120.1C21-C22-H22型120.2
C9-C10-H10120.1C23-C22-H22型120.2
C12-C11-C10120.5 (3)C22-C23-C24型120.5 (3)
C12-C11-H11119.8C22-C23-Cl2型118.1 (2)
C10-C11-H11119.8C24-C23-Cl2型121.5(2)
C11-C12-C13型120.4 (2)C23-C24-C19型120.3 (2)
C11-C12-H12型119.8C23-C24-Cl1型119.3 (2)
C13-C12-H12型119.8C19-C24-Cl1型120.3 (2)
C12-C13-C8型119.4 (2)
C8-S1-C1-C64.3(3)C12-C13-C14-O291.9 (3)
C8-S1-C1-C2型176.6 (2)C8-C13-C14-O285.2 (3)
C7-O1-C2-C3型0.3 (4)C12-C13-C14-N188.8 (3)
C7-O1-C2-C1型179.7 (2)C8-C13-C14-N194.1 (3)
C6-C1-C2-O1179.0 (2)C14-N1-C15-C16120.8(3)
S1-C1-C2-O1型0.1 (3)C18-N1-C15-C16型52.9 (3)
C6-C1-C2-C3型1.0 (4)C19-N2-C16-C15165.1 (2)
S1-C1-C2-C3型179.9 (2)C17-N2-C16-C1561.0 (3)
O1-C2-C3-C4179.4 (3)N1-C15-C16-N255.7 (3)
C1-C2-cc-C40.6 (4)C19-N2-C17-C18164.8 (2)
C2-C3-C4-C5型0.2 (5)C16-N2-C17-C1861.2 (3)
C3-C4-C5-C6型0.2 (5)C14-N1-C18-C17119.2 (3)
C2-C1-C6-C5型1.0 (4)C15-N1-C18-C1754.3 (3)
S1-C1-C6-C5型179.9 (2)N2-C17-C18-N1型57.4 (3)
C4-C5-C6-C1型0.6 (5)C17-N2-C19-C20型18.0(3)
C1-S1-C8-C992.5 (2)C16-N2-C19-C20型113.0 (3)
C1-S1-C8-C13型91.5 (2)C17-N2-C19-C24158.1 (2)
C13-C8-C9-C100.8 (4)C16-N2-C19-C2470.9 (3)
S1-C8-C9-C10型176.9 (2)C24-C19-C20-C21型1.1 (4)
C8-C9-C10-C11号机组0.3 (4)N2-C19-C20-C21型177.3 (2)
C9-C10-C11-C120.1(4)C19-C20-C21-C22型1.9(4)
C10-C11-C12-C130.2 (4)C20-C21-C22-C23型2.4 (4)
C11-C12-C13-C80.7 (4)C21-C22-C23-C240.1(4)
C11-C12-C13-C14177.8 (2)C21-C22-C23-Cl2179.6 (2)
C9-C8-C13-C120.9 (4)C22-C23-C24-C193.1(4)
S1-C8-C13-C12型177.03 (19)氯-2-C23-C24-C19177.4 (2)
C9-C8-C13-C14178.1 (2)C22-C23-C24-Cl1型174.3 (2)
S1-C8-C13-C14型5.8 (3)氯化物-C23-C24-Cl15.2(3)
C18-N1-C14-O2175.5 (2)C20-C19-C24-C23型3.5 (4)
C15-N1-C14-O211.5 (4)N2-C19-C24-C23179.8 (2)
C18-N1-C14-C13型5.2 (4)C20-C19-C24-Cl1型173.9 (2)
C15-N1-C14-C13167.8 (2)N2-C19-C24-Cl1型2.4 (3)
 

跟随Acta Cryst。E类
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