Information card for entry 2019368

Structure parameters

• Formula: C8 H15 N7 O2 S3
• Calculated formula: C8 H15 N7 O2 S3
• SMILES: NC(=Nc1scc(n1)CSCC/C(=N/S(=O)(=O)N)N)N
• Title of publication: The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine
• Authors of publication: Overgaard, Jacob; Hibbs, David E.
• Journal of publication: Acta Crystallographica Section A Foundations of Crystallography
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 480 - 487
• a: 16.98 ± 0.002 Å
• b: 5.285 ± 0.001 Å
• c: 17.639 ± 0.002 Å
• α: 90°
• β: 116.416 ± 0.001°
• γ: 90°
• Cell volume: 1417.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.62
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No