Information card for entry 4023963

Structure parameters

• Formula: C18 H26 O2
• Calculated formula: C18 H26 O2
• SMILES: O=C1CC[C@H]2C(=C1)C[C@@H]1C[C@H]3[C@](C[C@H]1C2)([C@@H](O)CC3)C
• Title of publication: Palladium-Catalyzed Potassium Enoxyborate Alkylation of Enantiopure Hajos-Parrish Indenone To Construct Rearranged Steroid Ring Systems
• Authors of publication: Izabella Jastrzebska; Jamie B. Scaglione; Gregory T. DeKoster; Nigam P. Rath; Douglas F. Covey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4837 - 4843
• a: 9.699 ± 0.0005 Å
• b: 6.4806 ± 0.0003 Å
• c: 11.9721 ± 0.0005 Å
• α: 90°
• β: 100.592 ± 0.003°
• γ: 90°
• Cell volume: 739.69 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No