Information card for entry 4125616

Structure parameters

• Formula: C19 H26 O4
• Calculated formula: C19 H26 O4
• SMILES: OC1=C2[C@H]3[C@H]([C@@](OC2=O)(CCC=C(C)C)C)CCC(=O)[C@@H]3CC1.OC1=C2[C@@H]3[C@@H]([C@](OC2=O)(CCC=C(C)C)C)CCC(=O)[C@H]3CC1
• Title of publication: Stereocontrolled Synthesis of Kalihinol C.
• Authors of publication: Reiher, Christopher A.; Shenvi, Ryan A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 10
• Pages of publication: 3647 - 3650
• a: 6.3632 ± 0.0002 Å
• b: 10.611 ± 0.0004 Å
• c: 13.3887 ± 0.0004 Å
• α: 68.504 ± 0.002°
• β: 83.023 ± 0.002°
• γ: 76.485 ± 0.001°
• Cell volume: 817.19 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No