Information card for entry 4028489

Structure parameters

• Formula: C25 H23 Br F N O3 S
• Calculated formula: C25 H23 Br F N O3 S
• SMILES: Brc1ccc(c([C@@H]2[C@@H]3[C@H](c4c(cccc4)N(C3)S(=O)(=O)c3ccc(cc3)C)CCO2)c1)F.Brc1ccc(c([C@H]2[C@H]3[C@@H](c4c(cccc4)N(C3)S(=O)(=O)c3ccc(cc3)C)CCO2)c1)F
• Title of publication: Stereoselective Synthesis of Hexahydro-1H-pyrano- and thiopyrano[3,4-c]quinoline Derivatives through a Prins Cascade Cyclization
• Authors of publication: B.V. Subba Reddy; Durgaprasad Medaboina; B. Sridhar; Kiran Kumar Singarapu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8161 - 8168
• a: 10.9448 ± 0.0006 Å
• b: 15.4733 ± 0.0009 Å
• c: 13.881 ± 0.0008 Å
• α: 90°
• β: 104.966 ± 0.001°
• γ: 90°
• Cell volume: 2271 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No