Information card for entry 7224062

Structure parameters

• Formula: C17 H11 Br2 N O2
• Calculated formula: C17 H11 Br2 N O2
• SMILES: N1(c2ccc(Br)cc2/C(=C(Br)/C=O)C1=O)Cc1ccccc1
• Title of publication: Formal [3+3] Annulation of Isatin-derived 2-Bromoenals with 1, 3-Dicarbonyl Compounds Enabled by Lewis Acid/N-Heterocyclic Carbene Cooperative Catalysis
• Authors of publication: Du, Ding; Lu, Tao; Xu, Junyu; Zhang, Weiguo; Liu, Yishan; Liu, Ming; Zhu, Suzhen; Hua, Xi; Chen, Siyi
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.758 ± 0.0018 Å
• b: 9.019 ± 0.0018 Å
• c: 10.089 ± 0.002 Å
• α: 93.78 ± 0.03°
• β: 98.83 ± 0.03°
• γ: 107.13 ± 0.03°
• Cell volume: 747.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1576
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No