Crystallography Open Database

Information card for entry 7246331

Preview

Coordinates	7246331.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Arbutin DMF solvent compound; solvate S1
Chemical name	Arbutin DMF solvate
Formula	C18 H30 N2 O9
Calculated formula	C18 H30 N2 O9
SMILES	Oc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc1.O=CN(C)C.O=CN(C)C
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	8.5631 ± 0.0003 Å
b	8.5283 ± 0.0003 Å
c	15.1997 ± 0.0005 Å
α	90°
β	104.747 ± 0.003°
γ	90°
Cell volume	1073.45 ± 0.07 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7246331.cif
281119	2023-02-24	cif/ Adding structures of 7246329, 7246330, 7246331, 7246332 via cif-deposit CGI script.	7246331.cif