Information card for entry 2018697

Structure parameters

• Chemical name: 2-(1<i>H</i>-indol-3-yl)-<i>N</i>,<i>N</i>-dimethyl-2-oxoacetamide
• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: c1[nH]c2ccccc2c1C(=O)C(=O)N(C)C
• Title of publication: The effect of hydrogen bonding on the conformations of 2-(1<i>H</i>-indol-3-yl)-2-oxoacetamide and 2-(1<i>H</i>-indol-3-yl)-<i>N</i>,<i>N</i>-dimethyl-2-oxoacetamide
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o405 - o407
• a: 10.1813 ± 0.0002 Å
• b: 6.0048 ± 0.0001 Å
• c: 18.0625 ± 0.0004 Å
• α: 90°
• β: 97.7222 ± 0.0008°
• γ: 90°
• Cell volume: 1094.27 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0523
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes