Crystallography Open Database

Information card for entry 7222232

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Structure parameters

Formula	C21 H19 Br N2 O2
Calculated formula	C21 H19 Br N2 O2
SMILES	Brc1ccc(NC(=O)c2ccc(/C=C3\N4CCC(C3=O)CC4)cc2)cc1
Title of publication	Synthesis and evaluation of novel quinuclidinone derivatives as potential anti-proliferative agents
Authors of publication	Soni, Jigar Y.; Sanghvi, Shridhar; Devkar, Ranjitsinh V.; Thakore, Sonal
Journal of publication	RSC Adv.
Year of publication	2015
a	9.141 ± 0.0004 Å
b	9.6496 ± 0.0007 Å
c	11.1631 ± 0.0008 Å
α	75.954 ± 0.006°
β	80.58 ± 0.005°
γ	74.016 ± 0.005°
Cell volume	913.33 ± 0.11 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0483
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.0518
Diffraction radiation wavelength	1.5418 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.	7222232.cif
158179	2015-09-19	cif/ Adding structures of 7222232, 7222233 via cif-deposit CGI script.	7222232.cif