Information card for entry 2021609

Structure parameters

• Common name: tolazamide
• Chemical name: 1-[(Azepan-1-ylamino)carbonyl]-4-methylbenzenesulfonamide
• Formula: C14 H21 N3 O3 S
• Calculated formula: C14 H21 N3 O3 S
• SMILES: S(=O)(=O)(NC(=O)NN1CCCCCC1)c1ccc(cc1)C
• Title of publication: Completing the picture of tolazamide polymorphism under extreme conditions: a low-temperature study
• Authors of publication: Fedorov, Alexey Yu.; Rychkov, Denis A.; Losev, Evgeniy A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 598 - 608
• a: 6.3091 ± 0.001 Å
• b: 8.927 ± 0.0015 Å
• c: 13.576 ± 0.003 Å
• α: 81.882 ± 0.016°
• β: 86.073 ± 0.016°
• γ: 85.167 ± 0.013°
• Cell volume: 753 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes