Information card for entry 4510114

Structure parameters

• Formula: C6 H13 N3 O3
• Calculated formula: C6 H13 N3 O3
• SMILES: O=C([O-])[C@@H]([NH3+])CCCNC(=O)N
• Title of publication: On the Polymorphism ofl-Citrulline: Crystal Structure and Characterization of the Orthorhombic δ Form
• Authors of publication: Allouchi, Hassan; Nicolaï, Béatrice; Barrio, Maria; Céolin, René; Mahé, Nathalie; Tamarit, Josep-Lluís; Do, Bernard; Rietveld, Ivo B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1279
• a: 14.895 ± 0.005 Å
• b: 9.852 ± 0.002 Å
• c: 5.353 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 785.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No