Crystallography Open Database

Information card for entry 1512268

Preview

Coordinates	1512268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 O4
Calculated formula	C20 H32 O4
SMILES	OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC(=O)[C@H](C2(C)C)O)O
Title of publication	ent-Labdane Diterpenes from the Stems of Mallotus japonicus.
Authors of publication	Li, De-Zheng; Tang, Chunping; Quinn, Ronald J.; Feng, Yunjiang; Ke, Chang-Qiang; Yao, Sheng; Ye, Yang
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	9
Pages of publication	1580 - 1585
a	6.0854 ± 0.0001 Å
b	13.6015 ± 0.0002 Å
c	22.6317 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1873.24 ± 0.05 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	0.0471
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1512268.cif
89050	2013-10-09	cif/ Adding structures of 1512268 via cif-deposit CGI script.	1512268.cif