Information card for entry 4505393

Structure parameters

• Chemical name: 6-amino-2-(4-bromophenylsulfonylimino)-1,2-dihydropyridine
• Formula: C11 H10 Br N3 O2 S
• Calculated formula: C11 H10 Br N3 O2 S
• SMILES: Brc1ccc(S(=O)(=O)N=c2[nH]c(ccc2)N)cc1
• 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: 10.7951 ± 0.0009 Å
• b: 18.2559 ± 0.0015 Å
• c: 26.335 ± 0.002 Å
• α: 90°
• β: 94.33 ± 0.002°
• γ: 90°
• Cell volume: 5175.1 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1261
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No