Information card for entry 7107487

Structure parameters

• Formula: C23 H19 Br N2 O4
• Calculated formula: C23 H19 Br N2 O4
• SMILES: Brc1ccc2N(C(=O)[C@](O)(c2c1)[C@@H](c1ccccc1)CN(=O)=O)Cc1ccccc1
• Title of publication: Dioxindole in asymmetric catalytic synthesis: direct access to 3-substituted 3-hydroxy-2-oxindoles via 1,4-additions to nitroalkenes
• Authors of publication: Michele Retini; Giulia Bergonzini; Paolo Melchiorre
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3336
• a: 11.197 ± 0.0008 Å
• b: 7.4443 ± 0.0005 Å
• c: 12.4368 ± 0.0009 Å
• α: 90°
• β: 98.003 ± 0.002°
• γ: 90°
• Cell volume: 1026.56 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No