Information card for entry 2231688

Structure parameters

• Chemical name: 6-(4-Methoxyphenyl)-7-phenyl-2,3-dihydro-1<i>H</i>-pyrrolizine-5-carbaldehyde
• Formula: C21 H19 N O2
• Calculated formula: C21 H19 N O2
• SMILES: C1CCn2c(c(c(c12)c1ccccc1)c1ccc(cc1)OC)C=O
• Title of publication: 6-(4-Methoxyphenyl)-7-phenyl-2,3-dihydro-1<i>H</i>-pyrrolizine-5-carbaldehyde
• Authors of publication: Keck, Peter R. W. E. F.; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2417
• a: 12.2276 ± 0.0017 Å
• b: 9.1557 ± 0.001 Å
• c: 15.462 ± 0.002 Å
• α: 90°
• β: 104.174 ± 0.011°
• γ: 90°
• Cell volume: 1678.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes