Crystallography Open Database

Information card for entry 4509756

Preview

Coordinates	4509756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O2
Calculated formula	C14 H14 N2 O2
SMILES	n1c(c(ccc1)C(=O)O)Nc1c(cccc1C)C
Title of publication	Controlled Formation of the Acid−Pyridine Heterosynthon over the Acid−Acid Homosynthon in 2-Anilinonicotinic Acids
Authors of publication	Long, Sihui; Li, Tonglei
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	4993
a	13.8393 ± 0.0003 Å
b	15.132 ± 0.0003 Å
c	18.708 ± 0.0004 Å
α	86.603 ± 0.001°
β	82.027 ± 0.001°
γ	89.849 ± 0.001°
Cell volume	3873.01 ± 0.14 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0807
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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