Information card for entry 7103252

Structure parameters

• Common name: Compound 12
• Formula: C17 H21 N O3 S
• Calculated formula: C17 H21 N O3 S
• SMILES: S(=O)(=O)(N1[C@@H]2C(=CCC[C@H]1CC2)C(=O)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2C(=CCC[C@@H]1CC2)C(=O)C)c1ccc(cc1)C
• Title of publication: A two-directional approach to the anatoxin alkaloids: second synthesis of homoanatoxin and efficient synthesis of anatoxin-a.
• Authors of publication: Roe, Stephen J; Stockman, Robert A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 29
• Pages of publication: 3432 - 3434
• a: 8.1733 ± 0.0009 Å
• b: 8.2597 ± 0.0013 Å
• c: 12.6277 ± 0.0013 Å
• α: 84.34 ± 0.01°
• β: 80.847 ± 0.009°
• γ: 66.033 ± 0.013°
• Cell volume: 768.52 ± 0.17 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No