Crystallography Open Database

Information card for entry 8104833

Preview

Coordinates	8104833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 O8
Calculated formula	C19 H22 O8
SMILES	c1cc(ccc1/C=C/c1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O.O
Title of publication	Crystal structure of (E)-resveratrol 3-O-β-D-xylopyranoside, C19H22O8
Authors of publication	Tang, Qing; Li, Huan-Yong; Wu, Zhong-Nan; Yan, Ming; Zhang, Yu-Bo; Li, Yao-Lan; Wang, Guo-Cai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	367 - 368
a	4.6315 ± 0.0001 Å
b	9.4846 ± 0.0003 Å
c	39.7929 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1748.02 ± 0.08 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0343
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
273916 (current)	2022-03-23	cif/ Adding structures of 8104833 via cif-deposit CGI script.	8104833.cif