Information card for entry 4109867

Structure parameters

• Formula: C14 H13 N O7
• Calculated formula: C14 H13 N O7
• SMILES: O=N(=O)c1ccc(cc1)/C=C(C(C(=O)OC)C(=O)OC)/C=O
• Title of publication: Organocatalytic Enantioselective Cascade Michael-Alkylation Reactions: Synthesis of Chiral Cyclopropanes and Investigation of Unexpected Organocatalyzed Stereoselective Ring Opening of Cyclopropanes
• Authors of publication: Hexin Xie; Liansuo Zu; Hao Li; Jian Wang; Wei Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10886 - 10894
• a: 8.9216 ± 0.0008 Å
• b: 6.9662 ± 0.0006 Å
• c: 11.5578 ± 0.001 Å
• α: 90°
• β: 99.224 ± 0.004°
• γ: 90°
• Cell volume: 709.02 ± 0.11 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No