Information card for entry 4129458

Structure parameters

• Formula: C29 H42 O3
• Calculated formula: C29 H42 O3
• SMILES: c1c(c(c(c2CC[C@H]3[C@](c12)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1CC(=O)CC2)C)C)C)C)C)OC)OC.c1c(c(c(c2CC[C@@H]3[C@@](c12)(CC[C@]1([C@]3(CC[C@]2([C@@H]1CC(=O)CC2)C)C)C)C)C)OC)OC
• 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: 15.2493 ± 0.0006 Å
• b: 7.6076 ± 0.0003 Å
• c: 20.7445 ± 0.0008 Å
• α: 90°
• β: 98.244 ± 0.001°
• γ: 90°
• Cell volume: 2381.71 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No