Crystallography Open Database

Information card for entry 1516013

Preview

Coordinates	1516013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34 O7
Calculated formula	C26 H34 O7
SMILES	O[C@@H]1C[C@@H]2[C@@]([C@H]3[C@@H](O)[C@H](O)[C@@]4([C@@H](C(=O)C[C@H]4c4ccoc4)[C@]13C)C)(C=CC(=O)OC2(C)C)C
Title of publication	Bioactive terpenoids from the fruits of Aphanamixis grandifolia.
Authors of publication	Zhang, Yao; Wang, Jun-Song; Wei, Dan-Dan; Gu, Yu-Cheng; Wang, Xiao-Bing; Kong, Ling-Yi
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	6
Pages of publication	1191 - 1195
a	8.063 ± 0.0001 Å
b	14.9648 ± 0.0002 Å
c	20.7157 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2499.58 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0391
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54184 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.	1516013.cif
113217	2014-05-08	cif/ Adding structures of 1516013 via cif-deposit CGI script.	1516013.cif