Information card for entry 1502039

Structure parameters

• Formula: C25 H22 N2 O3
• Calculated formula: C25 H22 N2 O3
• SMILES: o1c2cc(N(C)C)ccc2c2c(c1=O)cc1c(c2)c2ccccc2N2C1OCCC2
• 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: 11.5671 ± 0.0011 Å
• b: 8.642 ± 0.0008 Å
• c: 21.537 ± 0.002 Å
• α: 90°
• β: 101.217 ± 0.002°
• γ: 90°
• Cell volume: 2111.8 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No