Information card for entry 4505390

Structure parameters

• Chemical name: 6-amino-2-(3-methylphenylsulfonylimino)-1,2-dihydropyridine
• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• SMILES: O=S(=O)(N=c1[nH]c(ccc1)N)c1cccc(c1)C
• 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: 12.434 ± 0.004 Å
• b: 10.396 ± 0.004 Å
• c: 9.113 ± 0.003 Å
• α: 90°
• β: 92.247 ± 0.006°
• γ: 90°
• Cell volume: 1177.1 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0969
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No