Information card for entry 4022049

Structure parameters

• Chemical name: 6-[(4-Methylphenyl)sulfonyl]-3-oxa-6-azabicyclo[3.1.0]hexane
• Formula: C11 H13 N O3 S
• Calculated formula: C11 H13 N O3 S
• SMILES: O1C[C@@H]2[C@H](C1)N2S(=O)(=O)c1ccc(cc1)C
• Title of publication: Organolithium-Induced Alkylative Ring Opening of Aziridines: Synthesis of Unsaturated Amino Alcohols and Ethers
• Authors of publication: David M. Hodgson; Bogdan Štefane; Timothy J. Miles; Jason Witherington
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8510 - 8515
• a: 6.0038 ± 0.0002 Å
• b: 8.1286 ± 0.0002 Å
• c: 23.0641 ± 0.0007 Å
• α: 90°
• β: 90.5392 ± 0.0014°
• γ: 90°
• Cell volume: 1125.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0548
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No