Information card for entry 4504353

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: O=C(NCc1cccc2ccccc12)/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: 7.5223 ± 0.0016 Å
• b: 4.8304 ± 0.0011 Å
• c: 19.125 ± 0.005 Å
• α: 90°
• β: 91.465 ± 0.007°
• γ: 90°
• Cell volume: 694.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No