Crystallography Open Database

Information card for entry 1554995

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Structure parameters

Formula	C23 H18 Cl N O2
Calculated formula	C23 H18 Cl N O2
SMILES	Clc1ccc(N2O[C@@H]3[C@H]([C@@H]2c2ccccc2)[C@@H]2O[C@H]3c3c2cccc3)cc1.Clc1ccc(N2O[C@H]3[C@@H]([C@H]2c2ccccc2)[C@H]2O[C@@H]3c3c2cccc3)cc1
Title of publication	1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes
Authors of publication	Yao, Yongqi; Yang, Wen; Lin, Qifu; Yang, Weitao; Li, Huanyong; Wang, Lin; Gu, Fenglong; Yang, Dingqiao
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	19
Pages of publication	3360
a	9.2832 ± 0.0007 Å
b	10.0044 ± 0.0007 Å
c	11.107 ± 0.0009 Å
α	87.027 ± 0.006°
β	65.546 ± 0.008°
γ	82.335 ± 0.006°
Cell volume	930.61 ± 0.14 Å³
Cell temperature	173 ± 13 K
Ambient diffraction temperature	173 ± 13 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554995.cif
238259	2019-11-24	cif/ Adding structures of 1554995 via cif-deposit CGI script.	1554995.cif