Information card for entry 2236837

Structure parameters

• Chemical name: (2<i>E</i>)-1-Phenyl-2-[1-(2-phenylprop-2-en-1-yl)pyrrolidin-2-ylidene]ethanone
• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• SMILES: c1(ccccc1)C(=O)/C=C/1CCCN1CC(=C)c1ccccc1
• Title of publication: (2<i>E</i>)-1-Phenyl-2-[1-(2-phenylprop-2-en-1-yl)pyrrolidin-2-ylidene]ethanone
• Authors of publication: Madeley, Lee G.; Morgans, Garreth L.; Lemmerer, Andreas; Michael, Joseph P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3281
• a: 5.7806 ± 0.0006 Å
• b: 7.9407 ± 0.0007 Å
• c: 9.6089 ± 0.0009 Å
• α: 82.579 ± 0.007°
• β: 76.793 ± 0.007°
• γ: 83.51 ± 0.007°
• Cell volume: 424.21 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes