Information card for entry 1513045

Structure parameters

• Formula: C18 H23 N O4
• Calculated formula: C18 H23 N O4
• SMILES: O[C@@H]([C@@H]([NH2+]C)C)c1ccccc1.O=C([O-])[C@H](O)c1ccccc1
• Title of publication: Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Spectrochimica Acta Part A
• Year of publication: 2010
• Journal volume: 77
• Pages of publication: 849
• a: 18.1897 ± 0.0017 Å
• b: 6.5417 ± 0.0008 Å
• c: 13.9244 ± 0.0017 Å
• α: 90°
• β: 92.148 ± 0.004°
• γ: 90°
• Cell volume: 1655.7 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No