Information card for entry 4023674

Structure parameters

• Formula: C23 H29 N O5 S
• Calculated formula: C23 H29 N O5 S
• SMILES: S1C2C[C@H]3[C@H]([C@@H](/C=C/CCC(=C\C(=O)O)/C)C=2C(=O)C(NC(=O)OC)=C1)[C@H](CC3)C
• Title of publication: The Unexpected Isolation of CTP-431, a Novel Thiopyrone from the Sponge Cacospongia mycofijiensis
• Authors of publication: Tyler A. Johnson; Taro Amagata; Allen G. Oliver; Karen Tenney; Frederick A. Valeriote; Phillip Crews
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7255 - 7259
• a: 10.2207 ± 0.0013 Å
• b: 15.0552 ± 0.0019 Å
• c: 16.326 ± 0.002 Å
• α: 72.802 ± 0.002°
• β: 72.958 ± 0.002°
• γ: 73.405 ± 0.001°
• Cell volume: 2239.4 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No