Crystallography Open Database

Information card for entry 8105171

Preview

Coordinates	8105171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H34 N2 O4
Calculated formula	C44 H34 N2 O4
SMILES	O=C(O[C@]1([C@H]2N(c3ccccc3)C=C(O[C@@]2(c2ccccc2)[C@H]1N(c1ccccc1)C=O)c1ccccc1)c1ccccc1)c1ccccc1.O=C(O[C@@]1([C@@H]2N(c3ccccc3)C=C(O[C@]2(c2ccccc2)[C@@H]1N(c1ccccc1)C=O)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Crystal structure of 1,3,5,7-tetraphenyl-8-(N-phenylformamido)-2-oxa-5-azabicyclo[4.2.0]oct -3-en-7-yl benzoate, C44H34N2O4
Authors of publication	Li, Xue; Zhang, Meng-Meng; Chong, Ying-Zhi; Cui, Li-Hua; Ma, Yu; Feng, Fu-Min
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	3
Pages of publication	557 - 559
a	10.4564 ± 0.0013 Å
b	11.3627 ± 0.0014 Å
c	15.3946 ± 0.0019 Å
α	82.106 ± 0.002°
β	75.318 ± 0.002°
γ	77.704 ± 0.002°
Cell volume	1722 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1086
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
275104 (current)	2022-05-06	cif/ Adding structures of 8105171 via cif-deposit CGI script.	8105171.cif