Information card for entry 1512103

Structure parameters

• Formula: C25 H20 N2 O3
• Calculated formula: C25 H20 N2 O3
• SMILES: o1c2cc(N(C)C)ccc2c2N=C(C(O)(c2c1=O)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of coumarin/pyrrole-fused heterocycles and their photochemical and redox-switching properties.
• Authors of publication: Lin, Chi-Hui; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2802 - 2805
• a: 18.1208 ± 0.0008 Å
• b: 7.9048 ± 0.0004 Å
• c: 27.8786 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3993.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No