Information card for entry 7159388

Structure parameters

• Formula: C13 H13 F3 N2 O2 S
• Calculated formula: C13 H13 F3 N2 O2 S
• SMILES: c12ccccc1[C@@]1(C(=O)N2C)N([C@@H](CS1)O)CC(F)(F)F.c12ccccc1[C@]1(C(=O)N2C)N([C@H](CS1)O)CC(F)(F)F
• Title of publication: <i>N</i>-2,2,2-Trifluoroethylisatin ketimine as a 1,2-dipolarophile for [3 + 2]-addition to access optically pure spirothiazolidine oxindoles.
• Authors of publication: Prasad, Madavi S.; Bharani, Sankar; Sivaprakash, Murugesan; Vadivelu, Prabha; Kumar, Durairajan Siva Sundara; Chowhan, L. Raju
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 4972 - 4976
• a: 10.2811 ± 0.0005 Å
• b: 14.3963 ± 0.0006 Å
• c: 10.3695 ± 0.0004 Å
• α: 90°
• β: 116.722 ± 0.001°
• γ: 90°
• Cell volume: 1370.87 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No