Information card for entry 7153446

Structure parameters

• Formula: C35 H32 O5
• Calculated formula: C35 H32 O5
• SMILES: O=C(OC)c1c(c2c3[C@H]([C@H](c4ccccc4)[C@H]2c2ccc(OC)cc2)CCCc3c1c1ccccc1)C(=O)OC.O=C(OC)c1c(c2c3[C@@H]([C@@H](c4ccccc4)[C@@H]2c2ccc(OC)cc2)CCCc3c1c1ccccc1)C(=O)OC
• Title of publication: NHC-catalysed annulation of enals to tethered dienones: efficient synthesis of bicyclic dienes.
• Authors of publication: Nair, Vijay; Vellalath, Sreekumar; Babu, Beneesh P.; Varghese, Vimal; Paul, Rony Rajan; Suresh, Eringathodi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4861 - 4866
• a: 16.977 ± 0.003 Å
• b: 13.692 ± 0.003 Å
• c: 11.959 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2779.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No