Information card for entry 4504352

Structure parameters

• Formula: C13 H15 N O
• Calculated formula: C13 H15 N O
• SMILES: O=C(NCc1ccccc1)/C=C/C=C/C
• Title of publication: Molecular Arrangement and Photoreaction of Sorbamides and Hexadienyl Carbamates with Various N-Substituents in the Solid State
• Authors of publication: Mori, Yutaka; Chiba, Tsuyoshi; Odani, Toru; Matsumoto, Akikazu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 1356
• a: 12.678 ± 0.003 Å
• b: 4.8825 ± 0.001 Å
• c: 18.413 ± 0.004 Å
• α: 90°
• β: 92.683 ± 0.008°
• γ: 90°
• Cell volume: 1138.5 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No