Crystallography Open Database

Information card for entry 7212665

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Structure parameters

Common name	Moo
Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
SMILES	O=C(Nc1ncccc1)c1c(cccc1)C
Title of publication	Synthesis, structural and conformational analysis of a 3 × 3 isomer grid based on nine methyl-N-(pyridyl)benzamides
Authors of publication	Mocilac, Pavle; Tallon, Mark; Lough, Alan J.; Gallagher, John F.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	3080
a	7.2376 ± 0.0004 Å
b	8.5035 ± 0.0006 Å
c	9.0024 ± 0.0005 Å
α	92.327 ± 0.003°
β	97.349 ± 0.003°
γ	95.259 ± 0.003°
Cell volume	546.42 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0867
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212665.cif
180457	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26.	7212665.cif
93196	2014-01-12	cif/ Adding structures of 7212657, 7212658, 7212659, 7212660, 7212661, 7212662, 7212663, 7212664, 7212665 via cif-deposit CGI script.	7212665.cif