Information card for entry 7211004

Structure parameters

• Formula: C5 H14 Cl N O3
• Calculated formula: C5 H14 Cl N O3
• SMILES: [Cl-].[NH3+][C@H](C(C)C)C(=O)O.O
• Title of publication: Structural studies and physicochemical properties of l-valine hydrochloride monohydrate
• Authors of publication: Adhikari, Soma; Seth, Saikat Kumar; Kar, Tanusree
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 36
• Pages of publication: 7372
• a: 6.115 ± 0.002 Å
• b: 6.85 ± 0.001 Å
• c: 20.781 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 870.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0178
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No