Information card for entry 1503018

Structure parameters

• Formula: C18 H16 Br N3 O4
• Calculated formula: C18 H16 Br N3 O4
• SMILES: Brc1cc2[C@@]3(C(=C(OC(=C3C#N)N)C)C(=O)C)C(=O)N(c2cc1)COC
• Title of publication: Highly enantioselective construction of spiro[4H-pyran-3,3'-oxindoles] through a domino Knoevenagel/Michael/cyclization sequence catalyzed by cupreine.
• Authors of publication: Chen, Wen-Bing; Wu, Zhi-Jun; Pei, Qing-Lan; Cun, Lin-Feng; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 3132 - 3135
• a: 9.1592 ± 0.0003 Å
• b: 11.2121 ± 0.0003 Å
• c: 17.3903 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1785.88 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No