Information card for entry 2311643

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 ų
• 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 Fobs: No