Information card for entry 2012278

Structure parameters

• Common name: Amiloride hydrochloride hemimethanol solvate
• Chemical name: N-(3,5-diamino-6-chloropyrazin-2-ylcarbonyl)-N-(diaminomethylene)ammonium chloride methanol hemisolvate
• Formula: C6.5 H11 Cl2 N7 O1.5
• Calculated formula: C6.5 H11 Cl2 N7 O1.5
• SMILES: Clc1nc(c(nc1N)N)C(=O)NC(=[NH2+])N.[Cl-].OC
• Title of publication: The methanol hemisolvate of amiloride hydrochloride
• Authors of publication: Pretscher, Andrea; Brisander, Magnus; Bauer-Brandl, Annette; Hansen, Lars Kr.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1217 - 1219
• a: 18.044 ± 0.003 Å
• b: 7.486 ± 0.003 Å
• c: 19.052 ± 0.005 Å
• α: 90°
• β: 111.764 ± 0.015°
• γ: 90°
• Cell volume: 2390.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes