Information card for entry 2311642

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 ų
• 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 Fobs: No