Information card for entry 2011204

Structure parameters

• Common name: Ranitidine
• Chemical name: N-(2-{[5-(Dimethylaminomethyl)-2-furanyl]methylthio}ethyl)-N' -methyl-2-nitro-1,1-ethanediamine hydrochloride
• Formula: C13 H23 Cl N4 O3 S
• Calculated formula: C13 H23 Cl N4 O3 S
• SMILES: [Cl-].o1c(ccc1C[NH+](C)C)CSCCN\C(=C/N(=O)=O)NC
• Title of publication: Ranitidine hydrochloride, a polymorphic crystal form
• Authors of publication: Hempel, Andrew; Camerman, Norman; Mastropaolo, Donald; Camerman, Arthur
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1048 - 1049
• a: 12.1918 ± 0.0006 Å
• b: 6.5318 ± 0.0003 Å
• c: 22.0382 ± 0.0008 Å
• α: 90°
• β: 93.985 ± 0.003°
• γ: 90°
• Cell volume: 1750.76 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes