Information card for entry 7102938

Structure parameters

• Formula: C21 H26 O3
• Calculated formula: C21 H26 O3
• SMILES: O1C(=O)[C@H]2CC[C@@]3(c4ccc(c(OC)c4CC=C3[C@H]2C1)C(C)C)C.O1C(=O)[C@@H]2CC[C@]3(c4ccc(c(OC)c4CC=C3[C@@H]2C1)C(C)C)C
• Title of publication: Formal total synthesis of triptolide.
• Authors of publication: Miller, Natalie A; Willis, Anthony C; Sherburn, Michael S
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 10
• Pages of publication: 1226 - 1228
• a: 9.6828 ± 0.0003 Å
• b: 10.5296 ± 0.0005 Å
• c: 35.1809 ± 0.0015 Å
• α: 90°
• β: 97.868 ± 0.002°
• γ: 90°
• Cell volume: 3553.1 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1597
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1722
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No