Information card for entry 7247742

Structure parameters

• Formula: C24 H23 Br O S
• Calculated formula: C24 H23 Br O S
• SMILES: BrC1=C(SC23CC4CC(C2)CC(C4)C3)[C@]2(c3c1cccc3)C=CC=CC2=O
• Title of publication: Chiral Brønsted acid-catalyzed asymmetric dearomative spirocyclization of alkynyl thioethers
• Authors of publication: Fan, Xin-Yang; Li, Jia-Cheng; Zhou, Ji-Jia; Zhou, Bo; Ye, Long-Wu
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 10638 - 10643
• a: 6.8294 ± 0.0001 Å
• b: 14.2435 ± 0.0002 Å
• c: 20.7154 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2015.08 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0275
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No