Information card for entry 2300058

Structure parameters

• Common name: famotidine
• Chemical name: 3-(2-(Diaminomethyleneamino)-1,3-thiazol-4-yl)methylthio)-N'- sulfamoylpropionamidine
• Formula: C8 H15 N7 O2 S3
• Calculated formula: C8 H15 N7 O2 S3
• SMILES: C(CC(=N/S(=O)(=O)N)/N)SCc1csc(n1)N=C(N)N
• Title of publication: Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing
• Authors of publication: Shankland, Kenneth; McBride, Lorraine; David, William I. F.; Shankland, Norman; Steele, Gerald
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2002
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 443 - 454
• a: 17.6547 ± 0.0004 Å
• b: 5.2932 ± 0.0001 Å
• c: 18.259 ± 0.0003 Å
• α: 90°
• β: 123.558 ± 0.001°
• γ: 90°
• Cell volume: 1421.91 ± 0.05 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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
• Goodness-of-fit parameter for all reflections: 1.29
• Diffraction radiation wavelength: 0.850747 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No