Information card for entry 4021969

Structure parameters

• Common name: 2-Naphthalen-1-yl-3-nitro-cyclopropane-1,1-dicarboxylic acid dimethyl ester
• Formula: C17 H15 N O6
• Calculated formula: C17 H15 N O6
• SMILES: O=C(OC)C1([C@H](c2c3c(cccc3)ccc2)[C@H]1N(=O)=O)C(=O)OC.O=C(OC)C1([C@@H](c2c3c(cccc3)ccc2)[C@@H]1N(=O)=O)C(=O)OC
• Title of publication: Stereoselective Synthesis of Highly Functionalized Nitrocyclopropanes via Organocatalyic Conjugate Addition to Nitroalkenes
• Authors of publication: Séamus H. McCooey; Thomas McCabe; Stephen J. Connon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7494 - 7497
• a: 12.609 ± 0.002 Å
• b: 14.633 ± 0.002 Å
• c: 8.6593 ± 0.0014 Å
• α: 90°
• β: 104.353 ± 0.003°
• γ: 90°
• Cell volume: 1547.9 ± 0.4 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No