Information card for entry 4030781

Structure parameters

• Formula: C26 H25 N O2
• Calculated formula: C26 H25 N O2
• SMILES: O1C(=C[C@@H](C[C@]1(C)c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1.O1C(=C[C@H](C[C@@]1(C)c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1
• Title of publication: ZnI2-Catalyzed Diastereoselective [4 + 2] Cycloadditions of β,γ-Unsaturated α-Ketothioesters with Olefins.
• Authors of publication: Mal, Kanchan; Das, Supriya; Maiti, Nakul C.; Natarajan, Ramalingam; Das, Indrajit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 2972 - 2988
• a: 11.6199 ± 0.0011 Å
• b: 18.4852 ± 0.0015 Å
• c: 10.268 ± 0.001 Å
• α: 90°
• β: 102.098 ± 0.005°
• γ: 90°
• Cell volume: 2156.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No