Information card for entry 7113126

Structure parameters

• Formula: C30 H28 O4
• Calculated formula: C30 H28 O4
• SMILES: O=C1C(=C\c2ccc(OC)cc2)\CC[C@]21C(=O)C[C@H]([C@@H]2c1ccc(OC)cc1)c1ccccc1.O=C1C(=C\c2ccc(OC)cc2)\CC[C@@]21C(=O)C[C@@H]([C@H]2c1ccc(OC)cc1)c1ccccc1
• Title of publication: Stereoselective synthesis of spirocyclopentanones via N-heterocyclic carbene-catalyzed reactions of enals and dienones
• Authors of publication: Nair, Vijay; Babu, Beneesh Pattoorpadi; Vellalath, Sreekumar; Suresh, Eringathodi
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 747 - 749
• a: 43.22 ± 0.018 Å
• b: 6.205 ± 0.003 Å
• c: 17.784 ± 0.007 Å
• α: 90°
• β: 96.239 ± 0.01°
• γ: 90°
• Cell volume: 4741 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1775
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102878
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No