Crystallography Open Database

Information card for entry 7221934

7221933 << 7221934 >> 7221935

Preview

Coordinates	7221934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 O9
Calculated formula	C24 H36 O9
SMILES	O([C@H]1[C@@H](OC(=O)C)CC([C@]2(O)CC[C@@H]3[C@@H]([C@@]12C)C[C@]1(OC(=O)C=C1[C@@H]3C)O)(C)C)C(=O)C.O
Title of publication	New structures, chemotaxonomic significance and COX-2 inhibitory activities of cassane-type diterpenoids from the seeds of Caesalpinia minax
Authors of publication	Zhang, Jianlong; Chen, Zhi-Hua; Xu, Jun; Li, Juan; Tan, Ya-Fang; Zhou, Ju-Hua; Ye, Wen-Cai; Tian, Hai-Yan; Jiang, Renwang
Journal of publication	RSC Adv.
Year of publication	2015
a	6.7833 ± 0.0005 Å
b	12.2913 ± 0.0007 Å
c	14.6874 ± 0.0007 Å
α	90°
β	101.192 ± 0.005°
γ	90°
Cell volume	1201.28 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
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.	7221934.cif
153786	2015-08-29	cif/ Adding structures of 7221933, 7221934 via cif-deposit CGI script.	7221934.cif