Crystallography Open Database

Information card for entry 3500094

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Structure parameters

Common name	2,3,4-trimethoxybenzaldehyde
Chemical name	Benzaldehyde, 2,3,4-trimethoxy-
Formula	C10 H12 O4
Calculated formula	C10 H12 O4
SMILES	O=Cc1c(OC)c(OC)c(OC)cc1
Title of publication	2,3,4-trimethoxybenzaldehyde
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2020
a	12.1064 ± 0.0006 Å
b	7.0963 ± 0.0003 Å
c	11.6561 ± 0.0005 Å
α	90°
β	109.926 ± 0.002°
γ	90°
Cell volume	941.43 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500094.cif 3500094.hkl
247090	2020-01-22	cif/ hkl/ Adding structures of 3500094 via cif-deposit CGI script.	3500094.cif 3500094.hkl