Information card for entry 4037184

Structure parameters

• Formula: C25 H17 N O2
• Calculated formula: C25 H17 N O2
• SMILES: O=C(c1cc2ccccc2cc1)CC(C(=O)c1cc2ccccc2cc1)C#N
• Title of publication: One-Pot Synthesis of 2-Cyano-1,4-diketones: Applications to Synthesis of Cyanosubstituted Furans, Pyrroles, and Dihydropyridazines.
• Authors of publication: Chan, Chieh-Kai; Chan, Yi-Ling; Tsai, Yu-Lin; Chang, Meng-Yang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 8112 - 8120
• a: 7.9748 ± 0.0003 Å
• b: 8.509 ± 0.0004 Å
• c: 13.9508 ± 0.0006 Å
• α: 78.351 ± 0.001°
• β: 78.914 ± 0.001°
• γ: 75.957 ± 0.001°
• Cell volume: 889.17 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No