Crystallography Open Database

Information card for entry 4509962

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Structure parameters

Formula	C14 H14 N2 O2
Calculated formula	C14 H14 N2 O2
SMILES	n1c(c(ccc1)C(=O)O)N(c1ccccc1)CC
Title of publication	From Competition to Commensuration by Two Major Hydrogen-Bonding Motifs
Authors of publication	Long, Sihui; Zhou, Panpan; Parkin, Sean; Li, Tonglei
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	27
a	9.283 ± 0.001 Å
b	14.248 ± 0.002 Å
c	37.628 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4976.8 ± 1 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509962.cif
179635	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509962.cif
104153	2014-03-10	cif/ Adding structures of 4509962 via cif-deposit CGI script.	4509962.cif