Crystallography Open Database

Information card for entry 2311643

Preview

Structure parameters

Formula	C19 H20 Br Cl2 N3 O3
Calculated formula	C19 H20 Br Cl2 N3 O3
SMILES	Brc1cc(NC2=[NH+]C(C(=C(N2)C)C(=O)OC)c2ccc(Cl)cc2)ccc1.[Cl-].O
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	14.8702 ± 0.0011 Å
b	8.091 ± 0.0005 Å
c	17.7304 ± 0.0013 Å
α	90°
β	92.203 ± 0.002°
γ	90°
Cell volume	2131.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	2311643.cif
246068	2019-12-26	cif/ Adding structures of 2311642, 2311643 via cif-deposit CGI script.	2311643.cif