Information card for entry 7229390

Structure parameters

• Chemical name: 8'-bromo-1',2',3',3a'-tetrahydro-5'H-spiro[chromane-3,4'-pyrrolo[1,2-a]quinoline]-2,4-dione
• Formula: C20 H16 Br N O3
• Calculated formula: C20 H16 Br N O3
• SMILES: Brc1cc2N3[C@@H]([C@]4(Cc2cc1)C(=O)c1c(OC4=O)cccc1)CCC3.Brc1cc2N3[C@H]([C@@]4(Cc2cc1)C(=O)c1c(OC4=O)cccc1)CCC3
• Title of publication: Construction of the tetrahydroquinoline spiro skeleton via cascade [1,5]-hydride transfer-involved C(sp3)-H functionalization “on water”
• Authors of publication: Zhu, Shuai; chen, Chunqi; Xiao, Mingyan; Yu, Liping; Wang, Liang; Xiao, Jian
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 8.22 ± 0.0012 Å
• b: 8.7275 ± 0.0007 Å
• c: 13.0899 ± 0.0009 Å
• α: 71.212 ± 0.007°
• β: 72.443 ± 0.01°
• γ: 79.12 ± 0.01°
• Cell volume: 843.24 ± 0.16 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: 0.0576
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No