Information card for entry 4025125

Structure parameters

• Formula: C29 H34 O9 S
• Calculated formula: C29 H34 O9 S
• SMILES: c12[C@H]([C@@](Cc3cc(c(c(c3c1c(c(c(c2)OC)O)OC)OC)O)OC)(C)O)C(=O)C.S(=O)(c1ccccc1)C.c12[C@@H]([C@](Cc3cc(c(c(c3c1c(c(c(c2)OC)O)OC)OC)O)OC)(C)O)C(=O)C.S(=O)(c1ccccc1)C
• Title of publication: Synthesis of the Cores of Hypocrellin and Shiraiachrome: Diastereoselective 1,8-Diketone Aldol Cyclization
• Authors of publication: Erin M. O'Brien; Jingxian Li; Patrick J. Carroll; Marisa C. Kozlowski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 69 - 73
• a: 9.8442 ± 0.0011 Å
• b: 10.9208 ± 0.0013 Å
• c: 14.2899 ± 0.0018 Å
• α: 106.311 ± 0.002°
• β: 109.262 ± 0.002°
• γ: 94.802 ± 0.001°
• Cell volume: 1365.3 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0811
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No