Information card for entry 7229229

Structure parameters

• Formula: C25 H17 N O2
• Calculated formula: C25 H17 N O2
• SMILES: o1c2ccccc2c2C=C(CC(=Nc2c1=O)c1ccccc1)c1ccccc1
• Title of publication: Pseudo three-component approach to coumarin-annulated azepines: synthesis of coumarin[3,4-b]azepines
• Authors of publication: Manjappa, Kiran B.; Peng, Yu-Ting; Liou, Teau-Jiuan; Yang, Ding-Yah
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 72
• Pages of publication: 45269
• a: 9.2739 ± 0.0008 Å
• b: 10.1856 ± 0.0011 Å
• c: 11.5874 ± 0.0008 Å
• α: 97.047 ± 0.007°
• β: 107.405 ± 0.007°
• γ: 115.973 ± 0.009°
• Cell volume: 896.95 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No