Information card for entry 1516341

Structure parameters

• Formula: C14 H29 Cl N2 O3
• Calculated formula: C14 H29 Cl N2 O3
• SMILES: [Cl-].C(C)N(CC)C(=O)[C@@H]([C@](CCC(=O)OC)(CC)[NH3+])C.[Cl-].C(C)N(CC)C(=O)[C@H]([C@@](CCC(=O)OC)(CC)[NH3+])C
• Title of publication: General Route for Preparing β-Nitrocarbonyl Compounds Using Copper Thermal Redox Catalysis.
• Authors of publication: Gietter, Amber A. S.; Gildner, Peter G.; Cinderella, Andrew P.; Watson, Donald A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 3166 - 3169
• a: 8.9297 ± 0.0003 Å
• b: 13.194 ± 0.0005 Å
• c: 14.536 ± 0.0005 Å
• α: 90°
• β: 98.9222 ± 0.0008°
• γ: 90°
• Cell volume: 1691.89 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1207
• 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: No