Information card for entry 7060552

Structure parameters

• Formula: C25 H19 Br Cl3 N2 O
• Calculated formula: C25 H19 Br Cl3 N2 O
• SMILES: Brc1c(C[C@@]2(C(=O)Nc3c2cccc3)[C@]2(c3c(N=C2)cccc3)C)cccc1.ClC(Cl)Cl.Brc1c(C[C@]2(C(=O)Nc3c2cccc3)[C@@]2(c3c(N=C2)cccc3)C)cccc1.ClC(Cl)Cl
• Title of publication: KOH-mediated stereoselective alkylation of 3-bromooxindoles for the synthesis of 3,3′-disubstituted oxindoles with two contiguous all carbon quaternary centres
• Authors of publication: Devi, Manju; Jadhav, Amol P.; Singh, Ravi P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8445 - 8448
• a: 12.0457 ± 0.0006 Å
• b: 13.8112 ± 0.0006 Å
• c: 14.5205 ± 0.0006 Å
• α: 90°
• β: 92.314 ± 0.002°
• γ: 90°
• Cell volume: 2413.74 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No