Information card for entry 4129457

Structure parameters

• Formula: C32 H48 O4
• Calculated formula: C32 H48 O4
• SMILES: [C@]1(C[C@H]2[C@@]3(CC[C@]4(c5cc(c(c(c5CC[C@@H]4[C@]3(CC[C@]2(CC1)C)C)C)OC)OC)C)C)(C(=O)OC)C.[C@@]1(C[C@@H]2[C@]3(CC[C@@]4(c5cc(c(c(c5CC[C@H]4[C@@]3(CC[C@@]2(CC1)C)C)C)OC)OC)C)C)(C(=O)OC)C
• Title of publication: Total Synthesis of Celastrol, Development of a Platform to Access Celastroid Natural Products.
• Authors of publication: Camelio, Andrew M.; Johnson, Trevor C.; Siegel, Dionicio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11864 - 11867
• a: 6.7684 ± 0.0001 Å
• b: 12.2666 ± 0.0002 Å
• c: 16.8092 ± 0.0004 Å
• α: 90.621 ± 0.002°
• β: 90.875 ± 0.002°
• γ: 101.44 ± 0.002°
• Cell volume: 1367.57 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No