Information card for entry 4030963

Structure parameters

• Formula: C20 H20 Br N O4
• Calculated formula: C20 H20 Br N O4
• SMILES: Brc1ccc(cc1)[C@@H]1O[C@@]2(C[C@@H](O)C1)c1c(N(C)C2=O)ccc(OC)c1.Brc1ccc(cc1)[C@H]1O[C@]2(C[C@H](O)C1)c1c(N(C)C2=O)ccc(OC)c1
• Title of publication: Stereoselective Synthesis of 1-Methyl-3',4',5',6'-tetrahydrospiro[indoline-3,2'-pyran]-2-one Derivatives via Prins Cyclization.
• Authors of publication: Damera, Krishna; Yu, Bingchen; Wang, Binghe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5457 - 5463
• a: 7.737 ± 0.002 Å
• b: 10.668 ± 0.003 Å
• c: 11.524 ± 0.003 Å
• α: 95.567 ± 0.004°
• β: 108.801 ± 0.004°
• γ: 95.3 ± 0.004°
• Cell volume: 888.4 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No