Information card for entry 4032672

Structure parameters

• Formula: C27 H32 O8
• Calculated formula: C27 H32 O8
• SMILES: C1(=O)C=C2[C@@](CC1)([C@@H](C)Cc1ccc(c(c1)OC(=O)[C@]13CC[C@@](C(=O)O3)(C1(C)C)C)OC)OCO2
• Title of publication: A Total Synthesis of Bifidenone.
• Authors of publication: Huang, Zhongping; Williams, Russell B.; O'Neil-Johnson, Mark; Eldridge, Gary R.; Mangette, John E.; Starks, Courtney M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 13.5637 ± 0.0005 Å
• b: 6.4493 ± 0.0003 Å
• c: 13.7872 ± 0.0006 Å
• α: 90°
• β: 95.412 ± 0.001°
• γ: 90°
• Cell volume: 1200.68 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No