Information card for entry 7157820

Structure parameters

• Formula: C27 H27 N3 O2
• Calculated formula: C27 H27 N3 O2
• SMILES: O=C1Nc2c(cc(OC)cc2)C1(c1ccc2NCCCc2c1)c1cc2c(NCCC2)cc1
• 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: 9.8262 ± 0.0002 Å
• b: 10.2492 ± 0.0002 Å
• c: 14.6317 ± 0.0003 Å
• α: 95.916 ± 0.002°
• β: 102.954 ± 0.002°
• γ: 111.833 ± 0.002°
• Cell volume: 1304.44 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No