Information card for entry 2239429

Structure parameters

• Chemical name: Methyl 1-benzyl-5-methyl-2,4-diphenyl-1<i>H</i>-pyrrole-3-carboxylate
• Formula: C26 H23 N O2
• Calculated formula: C26 H23 N O2
• SMILES: COC(=O)c1c(c2ccccc2)c(n(c1c1ccccc1)Cc1ccccc1)C
• Title of publication: Methyl 1-benzyl-5-methyl-2,4-diphenyl-1<i>H</i>-pyrrole-3-carboxylate
• Authors of publication: Lopchuk, Justin M.; Gribble, Gordon W.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o338 - o339
• a: 8.8056 ± 0.0002 Å
• b: 10.6638 ± 0.0002 Å
• c: 21.8315 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2050 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes