Crystallography Open Database

Information card for entry 4506809

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Structure parameters

Formula	C18 H18 N2 O5
Calculated formula	C18 H18 N2 O5
SMILES	O=c1c(cn(c2c1ccc(n2)C)CC)C(=O)O.Oc1c(O)cccc1
Title of publication	Polymorphs and Cocrystals of Nalidixic Acid
Authors of publication	Gangavaram, Swarupa; Raghavender, S.; Sanphui, Palash; Pal, Sharmistha; Manjunatha, Sulur G.; Nambiar, Sudhir; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	10
Pages of publication	4963
a	7.581 ± 0.005 Å
b	8.673 ± 0.006 Å
c	13.437 ± 0.012 Å
α	74.23 ± 0.01°
β	84.306 ± 0.015°
γ	74.627 ± 0.011°
Cell volume	819.5 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0582
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506809.cif
179604	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68.	4506809.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506809.cif
71826	2013-01-21	cif/ Adding structures of 4506809 via cif-deposit CGI script.	4506809.cif