Information card for entry 2006611

Structure parameters

• Formula: C14 H21 I N2 O
• Calculated formula: C14 H21 I N2 O
• SMILES: c1c(ccc[n+]1C)C(=O)N1[C@@H](CCC[C@@H]1C)C.[I-]
• Title of publication: Out-of-Plane Orientation of the Carbamoyl Group in an NAD Model Compound: Preferred 1,3-Diaxial Methyl Configuration
• Authors of publication: Mikata, Yuji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1486 - 1488
• a: 14.531 ± 0.004 Å
• b: 15.867 ± 0.005 Å
• c: 13.481 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3108.2 ± 1.6 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 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: 0.129
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.071
• Goodness-of-fit parameter for all reflections: 0.988
• Goodness-of-fit parameter for significantly intense reflections: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No