Information card for entry 4025590

Structure parameters

• Common name: thia-bicylo[3.2.1]heptan
• Chemical name: 4-methyl-N-((1S*,5R*,7S*)-1-methyl-6-thiabicyclo[3.1.1]heptan-7-yl) benzenesulfonamide
• Formula: C14 H19 N O2 S2
• Calculated formula: C14 H19 N O2 S2
• SMILES: S(=O)(=O)(N[C@H]1[C@@H]2S[C@]1(CCC2)C)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1[C@H]2S[C@@]1(CCC2)C)c1ccc(cc1)C
• Title of publication: Tetrathiomolybdate Mediated Rearrangement of Aziridinemethanol Tosylates: A Thia-Aza-Payne Rearrangement
• Authors of publication: Devarajulu Sureshkumar; Srinivasamurthy Koutha; Venkataraman Ganesh; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5533 - 5541
• a: 7.5303 ± 0.0019 Å
• b: 8.964 ± 0.002 Å
• c: 11.913 ± 0.003 Å
• α: 77.985 ± 0.004°
• β: 75.571 ± 0.004°
• γ: 88.78 ± 0.004°
• Cell volume: 761.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.103
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2247
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No