Information card for entry 7120446

Structure parameters

• Formula: C30 H28 Br N O2
• Calculated formula: C30 H28 Br N O2
• SMILES: Brc1ccc([C@@H]([C@H]2/C(=C3\C(=O)Nc4c3cccc4)CC[C@@H](C2)C)CC(=O)c2ccccc2)cc1
• Title of publication: Highly Regio-, Diastereo- and Enantioselective Deracemization of Axially Chiral 3-Alkylideneoxindoles
• Authors of publication: Mei, Hongjiang; Lin, Lili; Wang, Lifeng; Dai, Li; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 20.4694 ± 0.0006 Å
• b: 29.3171 ± 0.0007 Å
• c: 9.33198 ± 0.00018 Å
• α: 90°
• β: 90.778 ± 0.002°
• γ: 90°
• Cell volume: 5599.6 ± 0.2 ų
• Cell temperature: 293.57 ± 0.1 K
• Ambient diffraction temperature: 293.57 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No