Information card for entry 1520224

Structure parameters

• Formula: C22 H22 N4 O2 S
• Calculated formula: C22 H22 N4 O2 S
• SMILES: S(C1=N[C@]2(c3c(N(C2=O)C)cccc3)[C@@H]2[C@@H](N1C(=O)c1ncccc1)CCC2)C
• Title of publication: Catalytic Enantioselective Ring-Opening and Ring-Closing Reactions of 3-Isothiocyanato Oxindoles and N-(2-Picolinoyl)aziridines.
• Authors of publication: Wang, Linqing; Yang, Dongxu; Li, Dan; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3004 - 3007
• a: 10.363 ± 0.003 Å
• b: 9.318 ± 0.002 Å
• c: 11.453 ± 0.004 Å
• α: 90°
• β: 112.7 ± 0.04°
• γ: 90°
• Cell volume: 1020.3 ± 0.6 ų
• Cell temperature: 291.89 ± 0.1 K
• Ambient diffraction temperature: 291.89 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No