Information card for entry 2017949

Structure parameters

• Chemical name: 2-ethyl-5-methylhexanamide
• Formula: C9 H19 N O
• Calculated formula: C9 H19 N O
• SMILES: O=C(N)C(CCC(C)C)CC
• Title of publication: 1-(2-Cyclohex-2-enylpropionyl)-3-methylurea, 2-ethyl-5-methylhexanamide and 2-ethylpentanamide: three products of barbiturate decomposition
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o13 - o17
• a: 22.839 ± 0.006 Å
• b: 5.0394 ± 0.0013 Å
• c: 18.802 ± 0.005 Å
• α: 90°
• β: 111.224 ± 0.004°
• γ: 90°
• Cell volume: 2017.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.6933 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes