Information card for entry 4505397

Structure parameters

• Chemical name: 6-amino-2-[4-(trifluoromethyl)phenylsulfonylimino]-1,2-dihydropyridine
• Formula: C12 H10 F3 N3 O2 S
• Calculated formula: C12 H10 F3 N3 O2 S
• Title of publication: Structural Variations and Polymorphism of Some Derivatives of 6-Amino-2-phenylsulfonylimino- 1,2-dihydropyridine
• Authors of publication: Kirchner, Michael T.; Reddy, L. Sreenivas; Desiraju, Gautam R.; Jetti, Ram K. R.; Boese, Roland
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 701
• a: 10.8897 ± 0.0013 Å
• b: 18.343 ± 0.002 Å
• c: 26.64 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5321.3 ± 1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No