Crystallography Open Database

Information card for entry 8105007

Preview

Coordinates	8105007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N3 O3
Calculated formula	C13 H11 N3 O3
SMILES	C(=O)(c1cc(ccc1)NC(=O)Nc1cnccc1)O
Title of publication	Crystal structure of 3-(3-(pyridin-3-yl)ureido)benzoic acid, C13H11N3O3
Authors of publication	Zhang, Qi-Long; Xie, Hai-Fang; Yu, Qing; Yang, Xiao-Sheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	35 - 36
a	9.2062 ± 0.0006 Å
b	11.5258 ± 0.0007 Å
c	11.5263 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1223.04 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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