Crystallography Open Database

Information card for entry 4505968

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Structure parameters

Formula	C17 H18 N2 O6
Calculated formula	C17 H18 N2 O6
SMILES	O=C(OC)C1=C(NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C)C
Title of publication	Polymorphism of Nifedipine: Crystal Structure and Reversible Transition of the Metastable β Polymorph
Authors of publication	Gunn, Erica; Guzei, Ilia A.; Cai, Ting; Yu, Lian
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	2037
a	9.84 ± 0.003 Å
b	13.807 ± 0.004 Å
c	14.206 ± 0.004 Å
α	61.39 ± 0.019°
β	79.76 ± 0.02°
γ	81.99 ± 0.02°
Cell volume	1664.1 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1358
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1602
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	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4505968.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4505968.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505968.cif
57443	2012-05-18	cif/ Adding structures of 4505967, 4505968 via cif-deposit CGI script.	4505968.cif