Information card for entry 1568423

Structure parameters

• Formula: C23 H24 Cl N O4 S
• Calculated formula: C23 H24 Cl N O4 S
• Title of publication: Vicinal stereocenters <i>via</i> asymmetric allylic alkylation and Cope rearrangement: a straightforward route to functionally and stereochemically rich heterocycles.
• Authors of publication: Nilova, Aleksandra; Mannchen, Michael D.; Noel, Abdias N.; Semenova, Evgeniya; Grenning, Alexander J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2755 - 2762
• a: 11.1508 ± 0.0004 Å
• b: 6.3344 ± 0.0002 Å
• c: 15.0399 ± 0.0005 Å
• α: 90°
• β: 99.417 ± 0.001°
• γ: 90°
• Cell volume: 1048.01 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0426
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No