Information card for entry 1502036

Structure parameters

• Formula: C24 H19 N3 O2
• Calculated formula: C24 H19 N3 O2
• SMILES: o1c2cc(N(C)C)ccc2c2cc3c4ccccc4N(C(c3cc2c1=O)C#N)C
• Title of publication: Synthesis of coumarin/phenanthridine-fused heterocycles and their photochemical and thermochromic properties.
• Authors of publication: Chen, Jiun-Jia; Li, Kuan-Ting; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1658 - 1661
• a: 21.849 ± 0.003 Å
• b: 12.3571 ± 0.0015 Å
• c: 16.732 ± 0.002 Å
• α: 90°
• β: 100.169 ± 0.002°
• γ: 90°
• Cell volume: 4446.5 ± 1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0892
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No