Crystallography Open Database

Information card for entry 2238952

Preview

Coordinates	2238952.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Ethoxy-3-methoxybenzaldehyde
Formula	C10 H12 O3
Calculated formula	C10 H12 O3
SMILES	CCOc1ccc(cc1OC)C=O
Title of publication	4-Ethoxy-3-methoxybenzaldehyde
Authors of publication	Leka, Zorica; Novaković, Sladjana B.; Bogdanović, Goran A.; Muškinja, Jovana; Vukićević, Rastko D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1728
a	11.5314 ± 0.0016 Å
b	8.7905 ± 0.0011 Å
c	9.3363 ± 0.0013 Å
α	90°
β	97.339 ± 0.014°
γ	90°
Cell volume	938.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0659
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238952.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238952.cif
92411	2014-01-12	cif/ Adding structures of 2238952 via cif-deposit CGI script.	2238952.cif