Crystallography Open Database

Information card for entry 2021696

2021695 << 2021696 >> 2021697

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Structure parameters

Formula	C10 H9 N O4
Calculated formula	C10 H9 N O4
SMILES	[nH+]1c(cc(c2ccccc12)O)C(=O)[O-].O
Title of publication	Tautomeric polymorphism of the neuroactive inhibitor kynurenic acid
Authors of publication	Pogoda, Dorota; Janczak, Jan; Pawlak, Sylwia; Zaworotko, Michael; Videnova-Adrabinska, Veneta
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	6
Pages of publication	793 - 805
a	13.9295 ± 0.0007 Å
b	17.8065 ± 0.0009 Å
c	7.1429 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1771.69 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
216712 (current)	2019-07-03	cif/ hkl/ Adding structures of 2021696, 2021697 via cif-deposit CGI script.	2021696.cif 2021696.hkl