Information card for entry 1508583

Structure parameters

• Formula: C23 H22 Br N O3 S
• Calculated formula: C23 H22 Br N O3 S
• SMILES: Br[C@H]1CN(S(=O)(=O)c2ccc(cc2)C)CC2([C@@H]1c1ccccc1)C=CC(=O)C=C2.Br[C@@H]1CN(S(=O)(=O)c2ccc(cc2)C)CC2([C@H]1c1ccccc1)C=CC(=O)C=C2
• Title of publication: Intramolecular alkene electrophilic bromination initiated ipso-bromocyclization for the synthesis of functionalized azaspirocyclohexadienones.
• Authors of publication: Yin, Qin; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3526 - 3529
• a: 13.4194 ± 0.0012 Å
• b: 11.6002 ± 0.001 Å
• c: 26.589 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4139 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1507889
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No