Information card for entry 2011322

Structure parameters

• Chemical name: 3-bromo-3-(4-metylphenyl)-2-oxopropanamide
• Formula: C10 H10 Br N O2
• Calculated formula: C10 H10 Br N O2
• SMILES: BrC(C(=O)C(=O)N)c1ccc(cc1)C
• Title of publication: From α-carbamoyl-α-cyanooxiranes to 3-halogenopyruvamides
• Authors of publication: Lah, Nina; Leban, Ivan; Majcen-Le Maréchal, Alenka; Le Grel, Philippe; Robert, Albert; Sieler, Joachim; Giester, Gerald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1164 - 1167
• a: 22.614 ± 0.005 Å
• b: 10.257 ± 0.002 Å
• c: 10.099 ± 0.002 Å
• α: 90°
• β: 114.32 ± 0.03°
• γ: 90°
• Cell volume: 2134.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No