Crystallography Open Database

Information card for entry 8104888

Preview

Coordinates	8104888.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-hydroxy-4-methoxy benzaldehyde
Chemical name	2-hydroxy-4-methoxy benzaldehyde
Formula	C8 H8 O3
Calculated formula	C8 H8 O3
SMILES	Oc1c(ccc(OC)c1)C=O
Title of publication	Crystal structure of 2-hydroxy-4-methoxy benzaldehyde, C8H8O3
Authors of publication	Ndima, Lubabalo; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	81 - 83
a	6.3037 ± 0.0003 Å
b	33.102 ± 0.002 Å
c	7.0471 ± 0.0004 Å
α	90°
β	102.105 ± 0.003°
γ	90°
Cell volume	1437.79 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0673
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
274024 (current)	2022-03-28	cif/ Adding structures of 8104888 via cif-deposit CGI script.	8104888.cif