Information card for entry 1555769

Structure parameters

• Common name: N-alkylazetidine
• Formula: C25 H29 N O9 S
• Calculated formula: C25 H31 N O9 S
• SMILES: S(=O)(=O)(N1C(c2cc(OC)c(OC)c(OC)c2)CC1(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Ring Expansion of Donor-Acceptor Cyclopropane via Substituent Controlled Selective N-Transfer of Oxaziridine: Synthetic and Mechanistic Insights.
• Authors of publication: Ghosh, Asit; Mandal, Subhajit; Chattaraj, Pratim Kumar; Banerjee, Prabal
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4940 - 4943
• a: 21.365 ± 0.005 Å
• b: 9.334 ± 0.005 Å
• c: 26.587 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.256 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5298 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1674
• 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