Crystallography Open Database

Information card for entry 1529256

Preview

Coordinates	1529256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H42 O11
Calculated formula	C27 H42 O11
SMILES	O[C@@H]1[C@H](OC(=O)C)[C@@](O)([C@H](OC(=O)/C(=C\C)C)[C@H](O)[C@H]1C(=C)[C@@H](O)C[C@@H](OC(=O)C(=C\C)/C)C(O)(C)C)C
Title of publication	Bisabolane-Type Sesquiterpenoids from the Whole Plant of Parasenecio rubescens.
Authors of publication	Jin, An; Wu, Wen-Ming; Yu, Heng-Yi; Zhou, Ming; Liu, Ye; Tian, Tian; Ruan, Han-Li
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	8
Pages of publication	2057 - 2066
a	10.5266 ± 0.0002 Å
b	14.2874 ± 0.0002 Å
c	18.9078 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2843.69 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0292
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529256.cif
154675	2015-09-06	cif/ Updating files of 1529256 Original log message: Adding full bibliography for 1529256.cif.	1529256.cif
152432	2015-07-23	cif/ Adding structures of 1529256 via cif-deposit CGI script.	1529256.cif