Information card for entry 4022686

Structure parameters

• Formula: C27 H26 Cl2 O3
• Calculated formula: C27 H26 Cl2 O3
• SMILES: Clc1ccc(/C=C2/C3(O[C@@]4(O[C@H]3C(=O)C4(C)C)C)/C(=C/c3ccc(Cl)cc3)CCC2)cc1.Clc1ccc(/C=C2/C3(O[C@]4(O[C@@H]3C(=O)C4(C)C)C)/C(=C/c3ccc(Cl)cc3)CCC2)cc1
• Title of publication: Anomalous Reaction of Rh~2~(OAc)~4~-Generated Transient Carbonyl Ylides: Chemoselective Synthesis of Epoxy-Bridged Tetrahydropyranone, Oxepanone, Oxocinone, and Oxoninone Ring Systems
• Authors of publication: Sengodagounder Muthusamy; Janagiraman Krishnamurthi; Srinivasarao Arulananda Babu; Eringathodi Suresh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1252 - 1262
• a: 12.512 ± 0.005 Å
• b: 14.172 ± 0.005 Å
• c: 13.4 ± 0.007 Å
• α: 90°
• β: 96.73 ± 0.04°
• γ: 90°
• Cell volume: 2359.7 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No