Information card for entry 7131533

Structure parameters

• Formula: C18 H15 Br I N O4
• Calculated formula: C18 H15 Br I N O4
• SMILES: Ic1ccc2N(C(=O)[C@@](CO)(COC(=O)c3ccc(Br)cc3)c2c1)C
• Title of publication: N-Heterocyclic carbene catalyzed desymmetrization of diols: access to enantioenriched oxindoles having a C3-quaternary stereocenter.
• Authors of publication: Dutta, Sourav; Porey, Arka; Guin, Joyram
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 38
• Pages of publication: 5771 - 5774
• a: 9.8468 ± 0.0004 Å
• b: 10.3709 ± 0.0004 Å
• c: 17.4196 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.89 ± 0.13 ų
• Cell temperature: 134.31 K
• Ambient diffraction temperature: 134.31 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No