Information card for entry 2018329

Structure parameters

• Common name: sulfapyridine III
• Chemical name: 4-amino-<i>N</i>-(1,2-dihydropyridin-2-ylidene)benzenesulfonamide
• Formula: C11 H11 N3 O2 S
• Calculated formula: C11 H11 N3 O2 S
• SMILES: S(=O)(=O)(N=c1[nH]cccc1)c1ccc(N)cc1
• Title of publication: Sulfapyridine (polymorph III), sulfapyridine dioxane solvate, sulfapyridine tetrahydrofuran solvate and sulfapyridine piperidine solvate, all at 173K
• Authors of publication: Pratt, Jamal; Hutchinson, Janna; Klein Stevens, Cheryl L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o487 - o491
• a: 12.735 ± 0.0016 Å
• b: 11.6945 ± 0.0015 Å
• c: 15.3357 ± 0.0018 Å
• α: 90°
• β: 93.546 ± 0.003°
• γ: 90°
• Cell volume: 2279.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes