Crystallography Open Database

Information card for entry 4501640

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Structure parameters

Formula	C19 H24 N2 O7 S
Calculated formula	C19 H24 N2 O7 S
SMILES	O=N(=O)c1c(C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC)cccc1.S(=O)(C)C
Title of publication	Toward Novel Pseudo-Polymorphs of Nifedipine: Elucidation of a Slow Crystallization Process
Authors of publication	Klimakow, Maria; Rademann, Klaus; Emmerling, Franziska
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	6
Pages of publication	2693
a	8.026 ± 0.0006 Å
b	11.9102 ± 0.0009 Å
c	12.2806 ± 0.0009 Å
α	68.282 ± 0.004°
β	76.974 ± 0.004°
γ	81.013 ± 0.004°
Cell volume	1059.08 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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.	4501640.cif
179547	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 4/50/16.	4501640.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501640.cif
36012	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501640 via cif-deposit CGI script.	4501640.cif