Information card for entry 7159483

Structure parameters

• Formula: C26 H15 N O2 S
• Calculated formula: C26 H15 N O2 S
• SMILES: S(C1=C(c2ccccc2)C2(c3c(cccc3)C(=O)C=C2)c2c(C1=O)cccc2)C#N
• Title of publication: <i>ipso</i>-Cyclization of unactivated biaryl ynones leading to thio-functionalized spirocyclic enones.
• Authors of publication: Reddy, Chada Raji; Ajaykumar, Uprety; Patil, Amol D.; Ramesh, Remya
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 31
• Pages of publication: 6379 - 6388
• a: 9.0366 ± 0.0006 Å
• b: 9.9845 ± 0.0006 Å
• c: 12.3996 ± 0.0008 Å
• α: 93.071 ± 0.002°
• β: 104.114 ± 0.002°
• γ: 110.062 ± 0.0017°
• Cell volume: 1007.52 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No