Information card for entry 1511925

Structure parameters

• Formula: C17 H26 O3
• Calculated formula: C17 H26 O3
• SMILES: O=C1[C@H]2[C@@H]3OC(O[C@@H]3[C@@](C1)([C@@H]1[C@H]2CC(C1)(C)C)C)(C)C
• Title of publication: A chemoenzymatic total synthesis of the protoilludane aryl ester (+)-armillarivin.
• Authors of publication: Schwartz, Brett D.; Matoušová, Eliška; White, Richard; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1934 - 1937
• a: 9.402 ± 0.0002 Å
• b: 8.096 ± 0.0002 Å
• c: 10.9386 ± 0.0002 Å
• α: 90°
• β: 108.285 ± 0.0013°
• γ: 90°
• Cell volume: 790.59 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9428
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No