Information card for entry 4023962

Structure parameters

• Formula: C22 H38 O3
• Calculated formula: C22 H38 O3
• SMILES: O1[C@@H](CC[C@@H]2[C@]1(O)CC[C@H]1[C@H]2C[C@H]2[C@](C1)([C@@H](OC(C)(C)C)CC2)C)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: 11.0197 ± 0.0004 Å
• b: 5.7705 ± 0.0002 Å
• c: 16.742 ± 0.0006 Å
• α: 90°
• β: 105.061 ± 0.002°
• γ: 90°
• Cell volume: 1028.04 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No