Crystallography Open Database

Information card for entry 8105130

Preview

Coordinates	8105130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 F2 N2 O6
Calculated formula	C42 H42 F2 N2 O6
SMILES	Fc1ccc([C@@H]2C3(C4N([C@@H](OC)[C@H]2[C@H]2[C@@H](C4(C3N([C@H]2OC)c2ccccc2)C(=O)OCC)c2ccc(F)cc2)c2ccccc2)C(=O)OCC)cc1.Fc1ccc([C@H]2C3(C4N([C@H](OC)[C@@H]2[C@@H]2[C@H](C4(C3N([C@@H]2OC)c2ccccc2)C(=O)OCC)c2ccc(F)cc2)c2ccccc2)C(=O)OCC)cc1
Title of publication	Crystal structure of diethyl 6,12-bis(4-fluorophenyl)-2,10-dimethoxy-3,9-diphenyl-3,9-diazatetracyclo[6.4.0.02,7.04,11]dodecane-1,5-dicarboxylate, C42H42F2N2O6
Authors of publication	Guo, Yu-Kun; Chen, Shi-Jun; Zhang, Meng-Meng; Lan, Han-Yang; Wang, Yu-Cai; Zhong, Qi-Di
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	425 - 427
a	20.159 ± 0.003 Å
b	8.3357 ± 0.001 Å
c	21.372 ± 0.003 Å
α	90°
β	103.13 ± 0.003°
γ	90°
Cell volume	3497.4 ± 0.8 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
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	0.0632
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
274873 (current)	2022-05-04	cif/ Adding structures of 8105130 via cif-deposit CGI script.	8105130.cif