Information card for entry 4027884

Structure parameters

• Formula: C21 H23 Br N2 O7 S
• Calculated formula: C21 H23 Br N2 O7 S
• SMILES: Br[C@@]1(CN(S(=O)(=O)c2ccc(N(=O)=O)cc2)[C@@H]([C@H](O[C@H]1c1ccccc1)C)C(=O)OC)C
• Title of publication: Stereo- and Regioselective Synthesis of Polysubstituted Chiral 1,4-Oxazepanes
• Authors of publication: Michelle Bezanson; Joshua Pottel; Rana Bilbeisi; Sylvestre Toumieux; Mickaël Cueto; Nicolas Moitessier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 872 - 885
• a: 6.4421 ± 0.0001 Å
• b: 13.8099 ± 0.0003 Å
• c: 25.0821 ± 0.0005 Å
• α: 90°
• β: 94.746 ± 0.001°
• γ: 90°
• Cell volume: 2223.77 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No