Information card for entry 7150704

Structure parameters

• Chemical name: 1-(Phenylacetyl)-4-[(2S)-1-(phenylacetyl)-2-pyrrolidinyl]-2,3-dihydro-1H-pyrrole
• Formula: C24 H26 N2 O2
• Calculated formula: C24 H26 N2 O2
• SMILES: N1(CCC(=C1)[C@H]1N(CCC1)C(=O)Cc1ccccc1)C(=O)Cc1ccccc1
• Title of publication: An investigation into the electrophilic cyclisation of N-acyl-pyrrolidinium ions: a facile synthesis of pyrrolo-tetrahydroisoquinolones and pyrrolo-benzazepinones
• Authors of publication: King, Frank D.; Aliev, Abil E.; Caddick, Stephen; Copley, Royston C. B.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3561 - 3571
• a: 5.1252 ± 0.0001 Å
• b: 19.681 ± 0.0002 Å
• c: 9.804 ± 0.0001 Å
• α: 90°
• β: 96.1731 ± 0.0006°
• γ: 90°
• Cell volume: 983.19 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No