Information card for entry 1512102

Structure parameters

• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: o1c2cc(N(C)C)ccc2c2N=C(C(c2c1=O)(C)C(=O)C)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: 8.3832 ± 0.0006 Å
• b: 10.2607 ± 0.0007 Å
• c: 11.7781 ± 0.0006 Å
• α: 88.316 ± 0.005°
• β: 82.179 ± 0.005°
• γ: 66.985 ± 0.007°
• Cell volume: 923.49 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No