Crystallography Open Database

Information card for entry 8104770

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Coordinates	8104770.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 4-acetoxy-3,5-dimethoxybenzoate
Formula	C12 H14 O6
Calculated formula	C12 H14 O6
SMILES	c1c(c(c(cc1C(=O)OC)OC)OC(=O)C)OC
Title of publication	Crystal structure of methyl 4-acetoxy-3,5-dimethoxybenzoate, C12H14O6
Authors of publication	Xiong, Chun-Lan; Lan, Ying-Dong; Song, Xiu-Ying; Xiong, Wan-Ming; Nie, Xu-Liang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	573 - 575
a	18.0207 ± 0.0013 Å
b	7.6885 ± 0.0005 Å
c	18.2326 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2526.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
273730 (current)	2022-03-16	cif/ Adding structures of 8104770 via cif-deposit CGI script.	8104770.cif