Information card for entry 4035031

Structure parameters

• Formula: C11 H17 N O3 S
• Calculated formula: C11 H17 N O3 S
• SMILES: S1[C@H]2[C@@H]([C@]3(OC(=O)N[C@H]3C1)OC)CCCC2
• Title of publication: Origin of the Thiopyrone CTP-431 "Unexpectedly" Isolated from the Marine Sponge Cacospongia mycofijiensis.
• Authors of publication: Przeslak, Adam D.; Inman, Martyn; Lewis, William; Moody, Christopher J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10595 - 10601
• a: 8.7848 ± 0.0008 Å
• b: 5.5237 ± 0.0006 Å
• c: 12.4287 ± 0.0012 Å
• α: 90°
• β: 99.342 ± 0.009°
• γ: 90°
• Cell volume: 595.1 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No