Crystallography Open Database

Information card for entry 8105220

Preview

Coordinates	8105220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H48 N2 O5
Calculated formula	C45 H48 N2 O5
SMILES	O=C([C@@]12[C@@H]3N([C@H]4[C@]5([C@@H]3N([C@@H]1[C@H]([C@@H]5c1ccc(OC)cc1)[C@H]4[C@@H]2c1ccc(OC)cc1)Cc1ccccc1)C(=O)C)Cc1ccccc1)C.O=C(C)C.O=C([C@]12[C@H]3N([C@@H]4[C@@]5([C@H]3N([C@H]1[C@@H]([C@H]5c1ccc(OC)cc1)[C@@H]4[C@H]2c1ccc(OC)cc1)Cc1ccccc1)C(=O)C)Cc1ccccc1)C.O=C(C)C
Title of publication	The crystal structure of 3,10-bis(4-methoxyphenyl)-6,12-dibenzyl-2,9-acetyl-6,12-diazapentacyclo[6.3.1.02,7.04,11.05,9]dodecane – acetone (1/1), C45H48N2O5
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	569 - 570
a	21.3971 ± 0.0008 Å
b	15.2249 ± 0.0006 Å
c	11.261 ± 0.0005 Å
α	90°
β	92.125 ± 0.004°
γ	90°
Cell volume	3666 ± 0.3 Å³
Cell temperature	128.15 K
Ambient diffraction temperature	128.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
275333 (current)	2022-05-11	cif/ Adding structures of 8105220 via cif-deposit CGI script.	8105220.cif