Information card for entry 4126825

Structure parameters

• Formula: C16 H24 O4
• Calculated formula: C16 H24 O4
• SMILES: O(C)C(=O)[C@H](O)[C@]1([C@@H](CC(=O)C2=C(CCC[C@H]12)C)C)C.O(C)C(=O)[C@@H](O)[C@@]1([C@H](CC(=O)C2=C(CCC[C@@H]12)C)C)C
• Title of publication: Total Syntheses of Scaparvins B, C, and D Enabled by a Key C‒H Functionalization
• Authors of publication: Ye, Qinda; Qu, Pei; Snyder, Scott A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.1072 ± 0.0012 Å
• b: 7.3112 ± 0.0006 Å
• c: 15.0154 ± 0.0013 Å
• α: 90°
• β: 109.164 ± 0.0012°
• γ: 90°
• Cell volume: 1462.9 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No