Information card for entry 2008686

Structure parameters

• Chemical name: (1S,2R)-1-Amino-2-methoxycyclohexane-1-carboxamide hydrochloride 0.25 hydrate
• Formula: C8 H17.5 Cl N2 O2.25
• Calculated formula: C8 H17.5 Cl N2 O2.25
• SMILES: [Cl-].[NH3+][C@@]1([C@H](OC)CCCC1)C(=O)N.O
• Title of publication: (1<i>S</i>,2<i>R</i>)-1-Amino-2-methoxycyclohexane-1-carboxamide hydrochloride 0.25-hydrate
• Authors of publication: Pai Fondekar, Kamalesh; Volk, Franz-Josef; Weckert, Edgar; Frahm, August W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1167 - 1170
• a: 11.507 ± 0.002 Å
• b: 15.225 ± 0.005 Å
• c: 24.573 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4305 ± 2 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes