Crystallography Open Database

Information card for entry 2006203

2006202 << 2006203 >> 2006204

Preview

Coordinates	2006203.cif
Original IUCr paper	HTML

Structure parameters

Common name	5,7-dichlorokynurenic acid hydrate
Chemical name	4-oxo-1,4-dihydro-5,7-dichloroquinoline-2-carboxylic acid hydrate
Formula	C10 H7 Cl2 N O4
Calculated formula	C10 H7 Cl2 N O4
SMILES	[nH]1c(C(=O)O)cc(=O)c2c(Cl)cc(Cl)cc12.O
Title of publication	5,7-Dichlorokynurenic Acid Hydrate, an Antagonist for the Glycine Binding Site on the NMDA Receptor
Authors of publication	Kubicki, Maciej; Bassyouni, Hanan A.R.; Codding, Penelope W.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	6
Pages of publication	739 - 742
a	12.5928 ± 0.0007 Å
b	10.6943 ± 0.001 Å
c	16.0674 ± 0.0005 Å
α	90°
β	93.168 ± 0.003°
γ	90°
Cell volume	2160.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for all reflections	0.14
Weighted residual factors for significantly intense reflections	0.1123
Goodness-of-fit parameter for all reflections	1.229
Goodness-of-fit parameter for significantly intense reflections	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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