Information card for entry 2016820

Structure parameters

• Common name: 3'-Methylacetanilide
• Chemical name: 3'-Methylacetanilide
• Formula: C9 H11 N O
• Calculated formula: C9 H11 N O
• SMILES: O=C(Nc1cc(ccc1)C)C
• Title of publication: 3'-Methylacetanilide and <i>N</i>-benzylthioacetamide at low temperature
• Authors of publication: Śmiszek-Lindert, Wioleta; Lindert, Olaf; Nowak, Maria; Kusz, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o599 - o603
• a: 12.28 ± 0.003 Å
• b: 9.4471 ± 0.0019 Å
• c: 7.3028 ± 0.0015 Å
• α: 90°
• β: 99.97 ± 0.03°
• γ: 90°
• Cell volume: 834.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No