Crystallography Open Database

Information card for entry 8105227

Preview

Coordinates	8105227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Cl2 N2 O2
Calculated formula	C40 H36 Cl2 N2 O2
SMILES	Clc1ccc([C@@H]2[C@]3([C@@H]4N([C@@H]5[C@H]3N([C@@H]3[C@H]2[C@H]4[C@@H]([C@]53C(=O)C)c2ccc(Cl)cc2)Cc2ccccc2)Cc2ccccc2)C(=O)C)cc1.Clc1ccc([C@H]2[C@@]3([C@H]4N([C@H]5[C@@H]3N([C@H]3[C@@H]2[C@@H]4[C@H]([C@@]53C(=O)C)c2ccc(Cl)cc2)Cc2ccccc2)Cc2ccccc2)C(=O)C)cc1
Title of publication	Crystal structure of 3,10-bis(4-chlorophenyl)-6,12-dibenzyl-2,9-acetyl-6,12-diazapentacyclo[6.3.1.02,7.04,11.05,9]-dodecane, C40H36Cl2N2O2
Authors of publication	Wang, Xiaoxia; Zhang, Danyang; Zhuang, Pengyu; Zhang, Yao; Xu, Jiale
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	3
Pages of publication	587 - 588
a	10.6137 ± 0.0002 Å
b	20.1559 ± 0.0004 Å
c	31.4991 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6738.6 ± 0.2 Å³
Cell temperature	128.15 K
Ambient diffraction temperature	128.15 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275357 (current)	2022-05-12	cif/ Adding structures of 8105227 via cif-deposit CGI script.	8105227.cif