Information card for entry 2311827

Structure parameters

• Chemical name: <i>N</i>-(4-Bromo-3-methylphenyl)-2-(2-chlorophenyl)acetamide
• Formula: C15 H13 Br Cl N O
• Calculated formula: C15 H13 Br Cl N O
• SMILES: C(=O)(Nc1cc(c(Br)cc1)C)Cc1c(Cl)cccc1
• Title of publication: Halogenated C,N-diarylacetamides: molecular conformations and supramolecular assembly.
• Authors of publication: Nayak, Prakash S.; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Kaur, Manpreet; Yathirajan, Hemmige S.; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 9
• Pages of publication: 889 - 894
• a: 11.8458 ± 0.0008 Å
• b: 4.7282 ± 0.0003 Å
• c: 25.0757 ± 0.0015 Å
• α: 90°
• β: 98.133 ± 0.005°
• γ: 90°
• Cell volume: 1390.35 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No