Information card for entry 4501615

Structure parameters

• Formula: C9 H12 N2 O2
• Calculated formula: C9 H12 N2 O2
• SMILES: [O-]C(=O)[C@H]([NH2+]Cc1ncccc1)C
• Title of publication: Homochiral Supramolecular Compounds Constructed from Amino Acid Derivatives: Syntheses, Structures, Chiroptical, and Photoluminescence Properties
• Authors of publication: Li, Xinfa; Liu, Tianfu; Hu, Bing; Li, Guoliang; Zhang, Hui; Cao, Rong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 3051
• a: 5.3333 ± 0.0005 Å
• b: 8.6902 ± 0.0007 Å
• c: 19.9335 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 923.87 ± 0.14 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: 0.0664
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No