Crystallography Open Database

Information card for entry 1513218

Preview

Coordinates	1513218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H38 O12
Calculated formula	C26 H38 O12
SMILES	O([C@H]1CCC([C@]2(O)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@@H]([C@@]12C)C[C@]1(C(=O)O[C@@H]2O[C@H]12)[C@@]3(O)C)(C)C)C(=O)C.O
Title of publication	Caesalminaxins A‒L, Cassane Diterpenoids from the Seeds ofCaesalpinia minax
Authors of publication	Zheng, Yong; Zhang, Shu-Wei; Cong, Hai-Jian; Huang, Yu-Jie; Xuan, Li-Jiang
Journal of publication	Journal of Natural Products
Year of publication	2013
Journal volume	76
Journal issue	12
Pages of publication	2210
a	11.2384 ± 0.0002 Å
b	12.0287 ± 0.0003 Å
c	19.6185 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2652.09 ± 0.1 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0352
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513218.cif
92057	2014-01-12	cif/ Adding structures of 1513218 via cif-deposit CGI script.	1513218.cif