Information card for entry 7108808

Structure parameters

• Formula: C21 H23 N O8
• Calculated formula: C21 H23 N O8
• SMILES: O=C1CCC[C@@]21[C@](O)(C[C@H](C(=C2)C(=O)OC)c1cccc(N(=O)=O)c1)C(=O)OCC.O=C1CCC[C@]21[C@@](O)(C[C@@H](C(=C2)C(=O)OC)c1cccc(N(=O)=O)c1)C(=O)OCC
• Title of publication: A tertiary amine catalyzed carbocyclization sequence to furnish spirocyclo hexene systems having vicinal quaternary stereocenters
• Authors of publication: Jindian Duan; Fangyi Cao; Xiaoqin Wang; Cheng Ma
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1124 - 1126
• a: 6.27 ± 0.0007 Å
• b: 13.0333 ± 0.0007 Å
• c: 13.3502 ± 0.0008 Å
• α: 104.013 ± 0.005°
• β: 97.803 ± 0.007°
• γ: 103.712 ± 0.007°
• Cell volume: 1006.5 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No