Information card for entry 1517909

Structure parameters

• Formula: C20 H14 Br N O3
• Calculated formula: C20 H14 Br N O3
• SMILES: Brc1ccc2N(C(=O)C3(OC(=O)C=C3c3ccccc3)c2c1)CC=C
• Title of publication: Chiral Spirooxindole-Butenolide Synthesis through Asymmetric N-Heterocyclic Carbene-Catalyzed Formal (3 + 2) Annulation of 3-Bromoenals and Isatins.
• Authors of publication: Zheng, Chenguang; Yao, Weijun; Zhang, Yucheng; Ma, Cheng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5028 - 5031
• a: 10.8259 ± 0.0006 Å
• b: 13.7106 ± 0.0004 Å
• c: 15.0874 ± 0.0008 Å
• α: 90°
• β: 129.379 ± 0.003°
• γ: 90°
• Cell volume: 1730.99 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No