Crystallography Open Database

Information card for entry 4510933

Preview

Coordinates	4510933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O2
Calculated formula	C14 H13 N O2
SMILES	C(c1ccccc1NC(=O)c1ccccc1)O
Title of publication	Polymorphs ofN-[2-(Hydroxymethyl)phenyl]benzamide: Structural Characterization and Analysis of Molecule···Molecule Interactions by Means of Atom−Atom Potentials and DFT
Authors of publication	Zipp, Caitlin F.; Fernandes, Manuel. A.; Marques, Helder M.; Michael, Joseph P.; Perry, Christopher B.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1431
a	5.1936 ± 0.0006 Å
b	13.2328 ± 0.0014 Å
c	17.0316 ± 0.0017 Å
α	90°
β	90.125 ± 0.004°
γ	90°
Cell volume	1170.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510933.cif
114210	2014-05-22	cif/ Adding structures of 4510933 via cif-deposit CGI script.	4510933.cif