Information card for entry 4123848

Structure parameters

• Formula: C13 H15 N O2 S
• Calculated formula: C13 H15 N O2 S
• SMILES: s1c2C3N(C(=O)CCC(=O)CC3)CCc2cc1
• Title of publication: Modular Access to Substituted Azocanes via a Rhodium-Catalyzed Cycloaddition-Fragmentation Strategy.
• Authors of publication: Shaw, Megan H.; Croft, Rosemary A.; Whittingham, William G.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8054 - 8057
• a: 8.2286 ± 0.0004 Å
• b: 15.3312 ± 0.0006 Å
• c: 10.0438 ± 0.0004 Å
• α: 90°
• β: 110.881 ± 0.0018°
• γ: 90°
• Cell volume: 1183.86 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No