Crystallography Open Database

Information card for entry 7221752

Preview

Coordinates	7221752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O3
Calculated formula	C15 H16 O3
SMILES	O(c1cc2c(cc1)cc(cc2)[C@H](C)C(=O)OC)C
Title of publication	Multi odd‒even effects on cell parameters, melting points, and optical properties of chiral crystal solids based on S-naproxen
Authors of publication	Tang, Gui-Mei; Wang, Jin-Hua; Zhao, Chao; Wang, Yong-Tao; Cui, Yue-Zhi; Cheng, Fei-Yue; Ng, Seik Weng
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	38
Pages of publication	7258
a	5.8912 ± 0.0001 Å
b	7.9258 ± 0.0002 Å
c	28.6878 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1339.5 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221752.cif
171011	2015-12-09	cif/ Updating files of 7221751, 7221752, 7221753, 7221754, 7221755, 7221756 Original log message: Adding full bibliography for 7221751--7221756.cif.	7221752.cif
153326	2015-08-11	cif/ Adding structures of 7221751, 7221752, 7221753, 7221754, 7221755, 7221756 via cif-deposit CGI script.	7221752.cif