Information card for entry 7126918

Structure parameters

• Formula: C22 H21 Cl N4 O4 S
• Calculated formula: C22 H21 Cl N4 O4 S
• Title of publication: Synthesis and hetero-Diels-Alder reactions of enantiomerically pure dihydro-1<i>H</i>-azepines.
• Authors of publication: Craig, Donald; Spreadbury, Samuel R. J.; White, Andrew J. P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 68
• Pages of publication: 9803 - 9806
• a: 11.8791 ± 0.0003 Å
• b: 12.8935 ± 0.0003 Å
• c: 14.4464 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2212.66 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No