Information card for entry 4038470

Structure parameters

• Formula: C23 H20 N2 O2 S
• Calculated formula: C23 H20 N2 O2 S
• SMILES: S(=O)(=O)(N1c2n(c3c(c2)cccc3)C(c2ccccc2)C1)c1ccc(cc1)C
• Title of publication: Transition-Metal-Free Stereospecific Oxidative Annulative Coupling of Indolines with Aziridines.
• Authors of publication: Karjee, Pallab; Sarkar, Tanumay; Kar, Subhradeep; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.1129 ± 0.0011 Å
• b: 11.1539 ± 0.0014 Å
• c: 10.0597 ± 0.0012 Å
• α: 90°
• β: 107.223 ± 0.004°
• γ: 90°
• Cell volume: 976.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No