Crystallography Open Database

Information card for entry 7228084

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Structure parameters

Formula	C27 H29 Br N2 O5
Calculated formula	C27 H29 Br N2 O5
SMILES	Brc1ccc([C@@H]2N(C(=O)OC(C)(C)C)[C@]32/C(=C/C(=O)OCC)C(=O)N(C3)Cc2ccccc2)cc1.Brc1ccc([C@H]2N(C(=O)OC(C)(C)C)[C@@]32/C(=C/C(=O)OCC)C(=O)N(C3)Cc2ccccc2)cc1
Title of publication	Facile synthesis of novel spiroheterocycles via diastereoselective aziridination of cyclic enones
Authors of publication	Yang, Kai-Chuan; Li, Jun-Long; Shen, Xu-Dong; Li, Qiang; Leng, Hai-Jun; Huang, Qian; Zheng, Peng-Kun; Gou, Xiao-Jun; Zhi, Yong-Gang
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	34
Pages of publication	21175
a	9.8013 ± 0.0003 Å
b	11.1877 ± 0.0005 Å
c	13.1188 ± 0.0006 Å
α	99.051 ± 0.004°
β	106.017 ± 0.003°
γ	106.133 ± 0.004°
Cell volume	1284.88 ± 0.1 Å³
Cell temperature	150 ± 40 K
Ambient diffraction temperature	150 ± 40 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	0.052
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228084.cif
195441	2017-04-14	cif/ Adding structures of 7228084 via cif-deposit CGI script.	7228084.cif