Crystallography Open Database

Information card for entry 4510283

Preview

Coordinates	4510283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N2 O5
Calculated formula	C22 H26 N2 O5
SMILES	OC(=O)c1c(=O)c2ccc(nc2n(c1)CC)C.Oc1c(C(C)(C)C)cc(O)cc1
Title of publication	Virtual Screening Identifies New Cocrystals of Nalidixic Acid
Authors of publication	Grecu, Tudor; Adams, Harry; Hunter, Christopher A.; McCabe, James F.; Portell, Anna; Prohens, Rafel
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1749
a	6.9991 ± 0.0014 Å
b	12.106 ± 0.002 Å
c	13.199 ± 0.003 Å
α	96.07 ± 0.03°
β	103.76 ± 0.03°
γ	106.11 ± 0.03°
Cell volume	1025.8 ± 0.4 Å³
Cell temperature	97 ± 2 K
Ambient diffraction temperature	97 ± 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	0.0492
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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