Information card for entry 4030962

Structure parameters

• Formula: C19 H17 Br Cl N O3
• Calculated formula: C19 H17 Br Cl N O3
• SMILES: Brc1ccc([C@@H]2O[C@@]3(C(=O)N(C)c4c3cc(Cl)cc4)C[C@@H](O)C2)cc1.Brc1ccc([C@H]2O[C@]3(C(=O)N(C)c4c3cc(Cl)cc4)C[C@H](O)C2)cc1
• 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: 7.6245 ± 0.0009 Å
• b: 10.3617 ± 0.0012 Å
• c: 11.7154 ± 0.0014 Å
• α: 92.793 ± 0.0016°
• β: 106.432 ± 0.0014°
• γ: 93.7434 ± 0.0016°
• Cell volume: 883.67 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No