Information card for entry 4114422

Structure parameters

• Formula: C18 H23 N O3 S
• Calculated formula: C18 H23 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](CC=CCCCC2=O)C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@H](CC=CCCCC2=O)C1)c1ccc(cc1)C
• Title of publication: Ring-Opening Metathesis/Oxy-Cope Rearrangement: A New Strategy for the Synthesis of Bicyclic Medium Ring-Containing Compounds
• Authors of publication: Brian H. White; Marc L. Snapper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14901 - 14904
• a: 24.302 ± 0.003 Å
• b: 6.9786 ± 0.0008 Å
• c: 9.7306 ± 0.0011 Å
• α: 90°
• β: 91.644 ± 0.002°
• γ: 90°
• Cell volume: 1649.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No