Information card for entry 4025122

Structure parameters

• Formula: C54 H58 O16
• Calculated formula: C54 H58 O16
• SMILES: c12cc(c(c(c1c(c(c(c2c1c2cc(c(c(c2c(c(c1OC)C(=O)OC)OC)OCc1ccccc1)OC)CC1(C)OCCO1)OC)C(=O)OC)OC)OCc1ccccc1)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: 12.4479 ± 0.0013 Å
• b: 12.4665 ± 0.0013 Å
• c: 16.814 ± 0.002 Å
• α: 102.449 ± 0.003°
• β: 103.13 ± 0.003°
• γ: 90.26 ± 0.002°
• Cell volume: 2477.3 ± 0.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2357
• 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