Information card for entry 4131563

Structure parameters

• Common name: 1776
• Formula: C19 H28 O3 S
• Calculated formula: C19 H28 O3 S
• SMILES: S1[C@H]([C@]23C(=C\C(=O)OC)\O[C@@]4(C[C@H]([C@H]([C@H]2[C@@H]1C)[C@H]34)CC)CC)C.S1[C@@H]([C@@]23C(=C\C(=O)OC)\O[C@]4(C[C@@H]([C@@H]([C@@H]2[C@H]1C)[C@@H]34)CC)CC)C
• Title of publication: Thiocarbonyl Ylide Chemistry Enables a Concise Synthesis of (±)-Hippolachnin A.
• Authors of publication: Winter, Nils; Trauner, Dirk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 34
• Pages of publication: 11706 - 11709
• a: 9.6756 ± 0.0005 Å
• b: 9.9965 ± 0.0005 Å
• c: 10.5598 ± 0.0006 Å
• α: 73.852 ± 0.002°
• β: 71.287 ± 0.002°
• γ: 71.142 ± 0.002°
• Cell volume: 897.95 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No