Information card for entry 4036911

Structure parameters

• Formula: C14 H16 N2 O
• Calculated formula: C14 H16 N2 O
• SMILES: c1cccc(/C(C)=C2\C(=C(C(=O)N2)CC)C)n1
• Title of publication: Study of Model Systems for Bilirubin and Bilin Chromophores: Determination and Modification of Thermal and Photochemical Properties.
• Authors of publication: García-Iriepa, Cristina; Ernst, Hanna A.; Liang, Yu; Unterreiner, Andreas-Neil; Frutos, Luis Manuel; Sampedro, Diego
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6292 - 6302
• a: 6.1867 ± 0.0003 Å
• b: 9.1457 ± 0.0008 Å
• c: 11.723 ± 0.001 Å
• α: 109.952 ± 0.003°
• β: 90.003 ± 0.005°
• γ: 99.279 ± 0.004°
• Cell volume: 614.25 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No