Information card for entry 7204226

Structure parameters

• Formula: C23 H26 N2 O9 S
• Calculated formula: C23 H26 N2 O9 S
• SMILES: S(=O)(=O)(C1([C@H](O)[C@@H](COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C)CCCCC1)c1ccccc1.S(=O)(=O)(C1([C@@H](O)[C@H](COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C)CCCCC1)c1ccccc1
• Title of publication: The stereoselective synthesis of oxetanes; exploration of a new, Mitsunobu-style procedure for the cyclisation of 1,3-diols
• Authors of publication: Christlieb, Martin; Davies, John E.; Eames, Jason; Hooley, Richard; Warren, Stuart
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 2983
• a: 17.086 ± 0.011 Å
• b: 6.566 ± 0.007 Å
• c: 20.949 ± 0.009 Å
• α: 90°
• β: 101.53 ± 0.04°
• γ: 90°
• Cell volume: 2303 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.1434
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No