Information card for entry 1506614

Structure parameters

• Formula: C15 H23 N O S2
• Calculated formula: C15 H23 N O S2
• SMILES: C1(=O)[C@H]2CC3(C[C@H]4CC[C@H]([C@H](C1)C)N24)SCCCS3
• Title of publication: Total synthesis of the neotropical poison-frog alkaloid (-)-205B.
• Authors of publication: Smith, 3rd, Amos B; Kim, Dae-Shik
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 15
• Pages of publication: 3247 - 3250
• a: 10.616 ± 0.003 Å
• b: 6.7014 ± 0.0018 Å
• c: 10.72 ± 0.003 Å
• α: 90°
• β: 98.568 ± 0.002°
• γ: 90°
• Cell volume: 754.1 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0417
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No