Information card for entry 7204459

Structure parameters

• Formula: C29 H37 Cl2 N3 O4 S2
• Calculated formula: C29 H37 Cl2 N3 O4 S2
• SMILES: ClCCl.S(=O)(=O)(NC[C@@H]1N(C[C@H](NS(=O)(=O)c2ccc(cc2)C)CCC1)Cc1ccccc1)c1ccc(cc1)C.ClCCl.S(=O)(=O)(NC[C@H]1N(C[C@@H](NS(=O)(=O)c2ccc(cc2)C)CCC1)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Stereoselective and regioselective synthesis of azepane and azepine derivatives via piperidine ring expansion
• Authors of publication: Chong, Hyun-soon; Ganguly, Bishwajit; Broker, Grant A.; Rogers, Robin D.; Brechbiel, Martin W.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 2080
• a: 10.245 ± 0.008 Å
• b: 10.338 ± 0.008 Å
• c: 15.97 ± 0.012 Å
• α: 79.037 ± 0.013°
• β: 88.444 ± 0.013°
• γ: 65.605 ± 0.011°
• Cell volume: 1510 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No