Information card for entry 7132119

Structure parameters

• Formula: C29 H31 N O4 S
• Calculated formula: C29 H31 N O4 S
• SMILES: c1(ccc(cc1)OC)[C@@]1([C@H](C(=C)C1=O)N(CCCC)S(=O)(=O)c1ccc(cc1)C)c1ccccc1.c1(ccc(cc1)OC)[C@]1([C@@H](C(=C)C1=O)N(CCCC)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Stereo- and Regiocontrol in Intermolecular [2+2] Cycloadditions between Diarylketenes and Allenamides to Access Substituted α-Methylenecyclobutanones.
• Authors of publication: Liu, Rai-Shung; Kshirsagar, Akshay Suresh; More, Sayaji Arjun
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 7.73568 ± 0.00018 Å
• b: 12.347 ± 0.0003 Å
• c: 14.4133 ± 0.0003 Å
• α: 69.991 ± 0.002°
• β: 83.0268 ± 0.0019°
• γ: 79.978 ± 0.002°
• Cell volume: 1270.97 ± 0.05 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0606
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No