Information card for entry 2233676

Structure parameters

• Chemical name: <i>N</i>-[2-(<i>N</i>-Cyclohexylcarbamoyl)propan-2-yl]-<i>N</i>-(2- iodophenyl)prop-2-ynamide
• Formula: C19 H23 I N2 O2
• Calculated formula: C19 H23 I N2 O2
• SMILES: Ic1c(N(C(C(=O)NC2CCCCC2)(C)C)C(=O)C#C)cccc1
• Title of publication: <i>N</i>-[2-(<i>N</i>-Cyclohexylcarbamoyl)propan-2-yl]-<i>N</i>-(2-iodophenyl)prop-2-ynamide
• Authors of publication: Balalaie, Saeed; Haghighatnia, Yaghoub; Rominger, Frank; Amani, Vahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o272
• a: 7.7511 ± 0.0003 Å
• b: 10.0726 ± 0.0004 Å
• c: 24.6063 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1921.11 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes