Crystallography Open Database

Information card for entry 1513221

Preview

Coordinates	1513221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 O11
Calculated formula	C29 H44 O11
SMILES	O([C@@H]1[C@]2([C@](O)(C(CC1)(C)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1[C@@H]2C[C@]2(O[C@@H](OC)C=C2[C@]1(OC)C)OC)C)C(=O)C
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	11.3539 ± 0.0001 Å
b	11.8861 ± 0.0001 Å
c	21.7292 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2932.43 ± 0.04 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	0.0322
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1513221.cif
92066	2014-01-12	cif/ Adding structures of 1513221 via cif-deposit CGI script.	1513221.cif