Information card for entry 1504320

Structure parameters

• Common name: para-Chloro-t-butylanilide
• Formula: C11 H14 Cl N O
• Calculated formula: C11 H14 Cl N O
• SMILES: c1(ccc(cc1)Cl)NC(=O)C(C)(C)C
• Title of publication: Why Do Organic Compounds Crystallise Well or Badly or Ever so Slowly? Why Is Crystallisation Nevertheless Such a Good Purification Technique?†
• Authors of publication: Hursthouse, Michael B.; Huth, L. Susanne; Threlfall, Terence L.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2009
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1231
• a: 9.7381 ± 0.0002 Å
• b: 10.0151 ± 0.0001 Å
• c: 22.9501 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2238.28 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No