Crystallography Open Database

Information card for entry 1532487

Preview

Coordinates	1532487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H32 O7
Calculated formula	C23 H32 O7
SMILES	O=C1O[C@@]2(OCC)C(=C1)[C@H](C)[C@H]1[C@H](C2)[C@]23[C@@H](CC1)[C@](CCC2)(CO[C@H]3O)C(=O)OC
Title of publication	Antimalarial and Antiproliferative Cassane Diterpenes of Caesalpinia sappan.
Authors of publication	Ma, Guoxu; Wu, Haifeng; Chen, Deli; Zhu, Nailiang; Zhu, Yindi; Sun, Zhonghao; Li, Pengfei; Yang, Junshan; Yuan, Jingquan; Xu, Xudong
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	10
Pages of publication	2364 - 2371
a	9.772 ± 0.0001 Å
b	13.5369 ± 0.0002 Å
c	16.5519 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2189.53 ± 0.05 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0358
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
170088 (current)	2015-11-06	cif/ Updating files of 1532487 Original log message: Adding full bibliography for 1532487.cif.	1532487.cif
158257	2015-09-24	cif/ Adding structures of 1532487 via cif-deposit CGI script.	1532487.cif