Information card for entry 4036910

Structure parameters

• Common name: CG-12
• Formula: C13 H14 N2 O
• Calculated formula: C13 H14 N2 O
• SMILES: O=C1NC(=C\c2ccncc2)/C(=C1CC)C
• 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: 18.598 ± 0.005 Å
• b: 7.254 ± 0.005 Å
• c: 17.992 ± 0.014 Å
• α: 90°
• β: 106.78 ± 0.03°
• γ: 90°
• Cell volume: 2324 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No