Information card for entry 4025121

Structure parameters

• Formula: C40 H44 O16
• Calculated formula: C40 H44 O16
• SMILES: c12[C@H]3C(=C(C(=O)c1c(c(c(c2c1c2[C@H]3C(=C(C(=O)c2c(c(c1OC)C(=O)OC)OC)OC)CC1(C)OCCO1)OC)C(=O)OC)OC)OC)CC1(C)OCCO1
• Title of publication: Perylenequinone Natural Products: Total Synthesis of Hypocrellin A
• Authors of publication: Erin M. O'Brien; Barbara J. Morgan; Carol A. Mulrooney; Patrick J. Carroll; Marisa C. Kozlowski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 57 - 68
• a: 14.119 ± 0.002 Å
• b: 8.6717 ± 0.0013 Å
• c: 15.029 ± 0.003 Å
• α: 90°
• β: 95.874 ± 0.006°
• γ: 90°
• Cell volume: 1830.4 ± 0.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0841
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No