Crystallography Open Database

Information card for entry 1502832

Preview

Coordinates	1502832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H17 O6
Calculated formula	C10 H17 O6
SMILES	O=C1OCC([C@H]2C[C@H](O)[C@@](O)([C@@H]12)C)=C.O.O
Title of publication	Iridoids and lignans from Valeriana jatamansi.
Authors of publication	Lin, Sheng; Chen, Tao; Liu, Xiao-Hua; Shen, Yun-Heng; Li, Hui-Liang; Shan, Lei; Liu, Run-Hui; Xu, Xi-Ke; Zhang, Wei-Dong; Wang, Hui
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	4
Pages of publication	632 - 638
a	5.957 ± 0.014 Å
b	13.28 ± 0.03 Å
c	7.662 ± 0.017 Å
α	90°
β	104.54 ± 0.03°
γ	90°
Cell volume	587 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1502832.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502832.cif
36791	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502832 via cif-deposit CGI script.	1502832.cif