Information card for entry 4026636

Structure parameters

• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: O=C1N(C(=NC\1=C/c1c(O)cccc1)C)C
• Title of publication: Excited-State Intramolecular Proton Transfer Molecules Bearing o-Hydroxy Analogues of Green Fluorescent Protein Chromophore
• Authors of publication: Wei-Ti Chuang; Cheng-Chih Hsieh; Chin-Hung Lai; Cheng-Hsuan Lai; Chun-Wei Shih; Kew-Yu Chen; Wen-Yi Hung; Yu-Hsiang Hsu; Pi-Tai Chou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8189 - 8202
• a: 7.4166 ± 0.0006 Å
• b: 6.8485 ± 0.0007 Å
• c: 20.6409 ± 0.0016 Å
• α: 90°
• β: 100.035 ± 0.005°
• γ: 90°
• Cell volume: 1032.37 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No