Crystallography Open Database

Information card for entry 1513223

Preview

Coordinates	1513223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 O8
Calculated formula	C22 H36 O8
SMILES	C1C[C@@H](C([C@H]2C[C@H]([C@]34[C@H]([C@]12C)[C@@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)OC(=O)C.O.O
Title of publication	Cytotoxic ent-Kaurane Diterpenoids from Salvia cavaleriei.
Authors of publication	Zheng, Heng; Chen, Qiong; Zhang, Mengke; Lai, Yongji; Lei, Liang; Shu, Penghua; Zhang, Jinwen; Xue, Yongbo; Luo, Zengwei; Li, Yan; Yao, Guangmin; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	12
Pages of publication	2253 - 2262
a	8.5553 ± 0.0002 Å
b	7.058 ± 0.0002 Å
c	18.5846 ± 0.0005 Å
α	90°
β	94.668 ± 0.001°
γ	90°
Cell volume	1118.48 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0312
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	1513223.cif
92072	2014-01-12	cif/ Adding structures of 1513223 via cif-deposit CGI script.	1513223.cif