Crystallography Open Database

Information card for entry 2311642

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Structure parameters

Formula	C20 H18 Cl2 F3 N3 O2 S
Calculated formula	C20 H18 Cl2 F3 N3 O2 S
SMILES	Clc1ccc(C2[NH+]=C(NC(=C2C(=O)OC)C)Nc2cc(SC(F)(F)F)ccc2)cc1.[Cl-]
Title of publication	Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.
Authors of publication	Panini, Piyush; Venugopala, K. N.; Odhav, Bharti; Chopra, Deepak
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2014
Journal volume	70
Journal issue	Pt 4
Pages of publication	681 - 696
a	7.7005 ± 0.0006 Å
b	11.2405 ± 0.001 Å
c	13.7322 ± 0.0012 Å
α	111.249 ± 0.002°
β	90.907 ± 0.002°
γ	99.769 ± 0.002°
Cell volume	1087.88 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311642.cif
246068	2019-12-26	cif/ Adding structures of 2311642, 2311643 via cif-deposit CGI script.	2311642.cif