Crystallography Open Database

Information card for entry 7246329

Preview

Coordinates	7246329.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ARB
Chemical name	arbutin
Formula	C12 H16 O7
Calculated formula	C12 H16 O7
SMILES	Oc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc1
Title of publication	Mechanistic study of the formation of arbutin polymorphs and solvates
Authors of publication	Taiwaikuli, Mukaidaisi; Wang, Ting; Chen, Kui; Feng, Yaoguang; Xing, Jiangna; Huang, Xin; Wang, Na; Zhou, Lina; Hao, Hongxun
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	14
Pages of publication	2075 - 2084
a	21.5133 ± 0.0014 Å
b	4.9621 ± 0.0004 Å
c	24.1452 ± 0.0016 Å
α	90°
β	95.496 ± 0.006°
γ	90°
Cell volume	2565.7 ± 0.3 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 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	0.1431
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation probe	x-ray
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
283210 (current)	2023-05-05	cif/ Updating files of 7246329, 7246330, 7246331, 7246332 Original log message: Adding full bibliography for 7246329--7246332.cif.	7246329.cif
281119	2023-02-24	cif/ Adding structures of 7246329, 7246330, 7246331, 7246332 via cif-deposit CGI script.	7246329.cif