Information card for entry 4102689

Structure parameters

• Formula: C19 H24 N2 O5 S
• Calculated formula: C19 H24 N2 O5 S
• SMILES: S=C(n1ccnc1)O[C@H]1C[C@]2([C@@]3([C@@H]4[C@H]1[C@@H]4C(=O)OC3)[C@@H](OCOC)CC2)C.S=C(n1ccnc1)O[C@@H]1C[C@@]2([C@]3([C@H]4[C@@H]1[C@H]4C(=O)OC3)[C@H](OCOC)CC2)C
• Title of publication: Total Synthesis of (\±)-Aplykurodinone-1: Traceless Stereochemical Guidance
• Authors of publication: Yandong Zhang; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9928 - 9928
• a: 13.9335 ± 0.0014 Å
• b: 6.1672 ± 0.0006 Å
• c: 21.725 ± 0.002 Å
• α: 90°
• β: 95.724 ± 0.002°
• γ: 90°
• Cell volume: 1857.5 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No