Information card for entry 2013686

Structure parameters

• Formula: C28 H37 N3 O
• Calculated formula: C28 H37 N3 O
• SMILES: CCN(c1ccc(cc1)/C=C1\CN(C)C/C(=C\c2ccc(cc2)N(CC)CC)C1=O)CC
• Title of publication: 3,5-Bis[4-(diethylamino)benzylidene]-1-methyl-4-piperidone and 3,5-bis[4-(diethylamino)cinnamylidene]-1-methyl-4-piperidone: prospective biophotonic materials
• Authors of publication: Vladimir N. Nesterov; Tatiana V. Timofeeva; Sergey S. Sarkisov; Alexander Leyderman; Charles Y.-C. Lee; Mikhail Yu. Antipin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o605 - o608
• a: 9.226 ± 0.0018 Å
• b: 16.181 ± 0.003 Å
• c: 16.862 ± 0.003 Å
• α: 90°
• β: 97.55 ± 0.03°
• γ: 90°
• Cell volume: 2495.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No