Information card for entry 7157821

Structure parameters

• Formula: C23.5 H22.5 N1.5 O3.5 S
• Calculated formula: C22 H21 N O2 S
• SMILES: S(=O)(=O)(N1c2ccc(C(c3ccccc3)c3ccccc3)cc2CC1)C
• Title of publication: Bismuth(iii)-catalyzed regioselective alkylation of tetrahydroquinolines and indolines towards the synthesis of bioactive core-biaryl oxindoles and CYP19 inhibitors.
• Authors of publication: Prusty, Namrata; Kinthada, Lakshmana K.; Meena, Rohit; Chebolu, Rajesh; Ravikumar, Ponneri Chandrababu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 891 - 905
• a: 11.5475 ± 0.0003 Å
• b: 11.5869 ± 0.0003 Å
• c: 16.748 ± 0.0003 Å
• α: 86.787 ± 0.002°
• β: 70.29 ± 0.002°
• γ: 89.647 ± 0.002°
• Cell volume: 2106.08 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2653
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No