Information card for entry 4504349

Structure parameters

• Formula: C16 H21 N O
• Calculated formula: C16 H21 N O
• SMILES: O=C(Nc1ccc(cc1)CCCC)/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: 9.8398 ± 0.0005 Å
• b: 19.3105 ± 0.0011 Å
• c: 23.9105 ± 0.0013 Å
• α: 90°
• β: 100.863 ± 0.002°
• γ: 90°
• Cell volume: 4461.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1578
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No