Information card for entry 7113652

Structure parameters

• Formula: C16 H22 N2 O2 S
• Calculated formula: C16 H22 N2 O2 S
• SMILES: S(=O)(=O)(NN1[C@H]2CC[C@@]1(CC(=C2)C)C)c1ccc(C)cc1.S(=O)(=O)(NN1[C@@H]2CC[C@]1(CC(=C2)C)C)c1ccc(C)cc1
• Title of publication: Lewis acid mediated cyclisations of silylated methylenecyclopropyl hydrazones
• Authors of publication: Patient, Lee; Berry, Malcolm B.; Coles, Simon J.; Hursthouse, Mike B.; Kilburn, Jeremy D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2552 - 2553
• a: 12.8588 ± 0.0002 Å
• b: 10.7382 ± 0.0002 Å
• c: 23.1122 ± 0.0004 Å
• α: 90°
• β: 93.811 ± 0.003°
• γ: 90°
• Cell volume: 3184.28 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104840
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No