Information card for entry 4033463

Structure parameters

• Formula: C17 H26 O2
• Calculated formula: C17 H26 O2
• SMILES: C1(=O)CC[C@@]2(C)C(=O)C[C@@]3(C)CC[C@H](C)CC[C@@H]3[C@@H]12
• Title of publication: Cyanthiwigin Natural Product Core as a Complex Molecular Scaffold for Comparative Late-Stage C-H Functionalization Studies.
• Authors of publication: Kim, Kelly E.; Adams, Ashley M.; Chiappini, Nicholas D.; Du Bois, J.; Stoltz, Brian M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3023 - 3033
• a: 9.4497 ± 0.0004 Å
• b: 6.4699 ± 0.0003 Å
• c: 12.5564 ± 0.0006 Å
• α: 90°
• β: 99.507 ± 0.002°
• γ: 90°
• Cell volume: 757.14 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0422
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No