Information card for entry 7217721

Structure parameters

• Chemical name: 1-(4-methoxyphenyl)-2-(naphthalen-2-yl)-5-phenyl-1H-pyrrole- 3-carbaldehyde
• Formula: C28 H21 N O2
• Calculated formula: C28 H21 N O2
• SMILES: n1(c(c(cc1c1ccccc1)C=O)c1ccc2ccccc2c1)c1ccc(cc1)OC
• Title of publication: Direct catalytic synthesis of densely substituted 3-formylpyrroles from imines and 1,4-ketoaldehydes
• Authors of publication: Kumar, Indresh; Mir, Nisar A.; Ramaraju, Panduga; Singh, Deepika; Kant, Rajani; Gupta, Vivek
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 12.6491 ± 0.0008 Å
• b: 7.9932 ± 0.0004 Å
• c: 21.9541 ± 0.0013 Å
• α: 90°
• β: 105.45 ± 0.007°
• γ: 90°
• Cell volume: 2139.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No