Crystallography Open Database

Information card for entry 1513222

Preview

Coordinates	1513222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H44 O11
Calculated formula	C29 H44 O11
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(OC)O[C@H](OC)C=C1[C@]3(OC)C)(C)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	20.3979 ± 0.0007 Å
b	9.6961 ± 0.0003 Å
c	16.0481 ± 0.0006 Å
α	90°
β	99.429 ± 0.002°
γ	90°
Cell volume	3131.11 ± 0.19 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1513222.cif
92069	2014-01-12	cif/ Adding structures of 1513222 via cif-deposit CGI script.	1513222.cif