Information card for entry 4038070

Structure parameters

• Formula: C27 H25 F N4 O2 S
• Calculated formula: C27 H25 F N4 O2 S
• SMILES: S(=O)(=O)(NCC(c1cccc2c1N(c1ncccn1)CC2)c1ccc(F)cc1)c1ccc(cc1)C
• Title of publication: Cp*Co(III)-Catalyzed C-7 C-C Coupling of Indolines with Aziridines: Merging C-H Activation and Ring Opening.
• Authors of publication: De, Pinaki Bhusan; Atta, Sayan; Pradhan, Sourav; Banerjee, Sonbidya; Shah, Tariq A.; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4785 - 4794
• a: 15.9019 ± 0.0011 Å
• b: 15.189 ± 0.001 Å
• c: 9.7547 ± 0.0004 Å
• α: 90°
• β: 95.855 ± 0.006°
• γ: 90°
• Cell volume: 2343.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1295
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No