Crystallography Open Database

Information card for entry 8106381

Preview

Coordinates	8106381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 O8
Calculated formula	C20 H24 O8
SMILES	O(C)c1c(c(O)c(c(c1)C)C(=O)Oc1cc(C)c(c(O)c1C)C(=O)O)C.OC
Title of publication	The crystal structure of 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethylbenzoic acid–methanol (1/1), C20H24O8
Authors of publication	Chen, Fei; Lang, Tianqiong; Luo, Guoyong; Yang, Wude
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	1013 - 1014
a	4.685 ± 0.0006 Å
b	7.1895 ± 0.0002 Å
c	29.1839 ± 0.0003 Å
α	88.815 ± 0.008°
β	86.346 ± 0.008°
γ	80.052 ± 0.009°
Cell volume	966.2 ± 0.13 Å³
Cell temperature	205 K
Ambient diffraction temperature	205 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1728
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.2235
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
279856 (current)	2022-12-13	cif/ Adding structures of 8106381 via cif-deposit CGI script.	8106381.cif