Crystallography Open Database

Information card for entry 1508461

Preview

Structure parameters

Chemical name	methyl 4-hydroxy-3-nitrobenzoate
Formula	C8 H7 N O5
Calculated formula	C8 H7 N O5
SMILES	c1c(N(=O)=O)c(O)ccc1C(=O)OC
Title of publication	Non-Covalent Interactions in the Crystal Structure of Methyl 4-Hydroxy-3-Nitrobenzoate
Authors of publication	Fu, Xin-Ling; Li, Jiang-Sheng; Simpson, Jim
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	669 - 674
a	7.2831 ± 0.0015 Å
b	10.522 ± 0.002 Å
c	11.41 ± 0.002 Å
α	83.38 ± 0.03°
β	80.83 ± 0.03°
γ	82.02 ± 0.03°
Cell volume	851 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.1002
Weighted residual factors for significantly intense reflections	0.2139
Weighted residual factors for all reflections included in the refinement	0.2519
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508461.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508461.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508461.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508461.cif
69287	2012-12-07	cif/ Adding structures of 1508461 via cif-deposit CGI script.	1508461.cif