Information card for entry 7102937

Structure parameters

• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: O1C(=O)[C@H]2CC[C@@]3([C@@H]4C(=O)C=C([C@H](OC)[C@@H]4CC=C3[C@H]2C1)C(C)C)C.O1C(=O)[C@@H]2CC[C@]3([C@H]4C(=O)C=C([C@@H](OC)[C@H]4CC=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: 17.841 ± 0.0003 Å
• b: 6.4751 ± 0.0001 Å
• c: 17.9281 ± 0.0003 Å
• α: 90°
• β: 118.216 ± 0.0008°
• γ: 90°
• Cell volume: 1825 ± 0.05 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No