Information card for entry 2202586

Structure parameters

• Chemical name: 3-Ethyl-1-(4-methylphenylsulfonyl)-4-phenethyl-4,5-dihydropyrrole
• Formula: C21 H25 N O2 S
• Calculated formula: C21 H25 N O2 S
• SMILES: S(=O)(=O)(N1C=C(CC)C(C1)CCc1ccccc1)c1ccc(C)cc1
• Title of publication: 3-Ethyl-1-(4-methylphenylsulfonyl)-4-phenethyl-4,5-dihydropyrrole
• Authors of publication: Hu, Yi-Min; Li, Yi-Zhi; Li, Yan-Jie; Zhu, Cheng-Jian; Pan, Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1636 - o1637
• a: 8.25 ± 0.002 Å
• b: 10.74 ± 0.002 Å
• c: 12.02 ± 0.002 Å
• α: 66.05 ± 0.03°
• β: 76.82 ± 0.03°
• γ: 81.95 ± 0.03°
• Cell volume: 946.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes