Information card for entry 7154455

Structure parameters

• Chemical name: ((2R*,3R*)-2-chloro-3-(4-nitrophenyl)oxiran-2-yl)(1-methyl-1H-pyrrol-2-yl)methanone
• Formula: C14 H11 Cl N2 O4
• Calculated formula: C14 H11 Cl N2 O4
• Title of publication: Grignard-mediated reduction of 2,2,2-trichloro-1-arylethanones.
• Authors of publication: Essa, Ali H.; Lerrick, Reinner I.; Çiftçi, Eçe; Harrington, Ross W.; Waddell, Paul G.; Clegg, William; Hall, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5793 - 5803
• a: 8.4142 ± 0.0004 Å
• b: 21.2032 ± 0.0008 Å
• c: 8.5672 ± 0.0004 Å
• α: 90°
• β: 116.111 ± 0.006°
• γ: 90°
• Cell volume: 1372.47 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No