Information card for entry 7061430

Structure parameters

• Formula: C20 H13 Br Cl N O2
• Calculated formula: C20 H13 Br Cl N O2
• SMILES: C1(=O)c2ccccc2[C@](c2c(ccc(c2)Br)O)(c2ccc(cc2)Cl)N1
• Title of publication: Construction of chiral Betti base precursors containing a congested quaternary stereogenic center via chiral phosphoric acid-catalyzed arylation of isoindolinone-derived ketimines
• Authors of publication: Glavač, Danijel; Gredičak, Matija
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 8760 - 8764
• a: 11.3861 ± 0.0002 Å
• b: 11.3861 ± 0.0002 Å
• c: 27.035 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3504.91 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No