Information card for entry 1508304

Structure parameters

• Formula: C22 H21 Br N2 O3
• Calculated formula: C22 H21 Br N2 O3
• SMILES: Brc1ccc2N(C(=O)[C@]3(c2c1)[C@@H]1N(c2c(C3)cccc2)CCC1)C(=O)OCC.Brc1ccc2N(C(=O)[C@@]3(c2c1)[C@H]1N(c2c(C3)cccc2)CCC1)C(=O)OCC
• Title of publication: FeCl(3)-Catalyzed Stereoselective Construction of Spirooxindole Tetrahydroquinolines via Tandem 1,5-Hydride Transfer/Ring Closure.
• Authors of publication: Han, Yan-Yan; Han, Wen-Yong; Hou, Xue; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4054 - 4057
• a: 10.2542 ± 0.0002 Å
• b: 14.2847 ± 0.0003 Å
• c: 13.2826 ± 0.0004 Å
• α: 90°
• β: 96.513 ± 0.002°
• γ: 90°
• Cell volume: 1933.05 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No