Crystallography Open Database

Information card for entry 1516014

Preview

Coordinates	1516014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 O9
Calculated formula	C28 H38 O9
SMILES	O(C(=O)C)[C@@H]1[C@@]2([C@@H]3[C@@]([C@H](O)C[C@H]2C(OC(=O)C1)(C)C)([C@H]1[C@@]([C@@H](O)[C@@H]3O)([C@H](c2cocc2)CC1=O)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	6.4698 ± 0.0002 Å
b	15.2985 ± 0.0003 Å
c	26.1064 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2583.97 ± 0.11 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0335
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1516014.cif
113218	2014-05-08	cif/ Adding structures of 1516014 via cif-deposit CGI script.	1516014.cif