Information card for entry 4029115

Structure parameters

• Formula: C21 H24 F N O4 S
• Calculated formula: C21 H24 F N O4 S
• SMILES: [C@]12(OCCN(C2)S(=O)(=O)c2ccc(cc2)C)C[C@H](c2ccc(cc2)F)OCC1.[C@@]12(OCCN(C2)S(=O)(=O)c2ccc(cc2)C)C[C@@H](c2ccc(cc2)F)OCC1
• Title of publication: Prins Cascade Cyclization for the Synthesis of 1,9-Dioxa-4-azaspiro[5.5]undecane Derivatives.
• Authors of publication: Subba Reddy, B. V.; Medaboina, Durgaprasad; Sridhar, B.; Singarapu, Kiran Kumar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2289 - 2295
• a: 22.236 ± 0.005 Å
• b: 11.456 ± 0.003 Å
• c: 8.0141 ± 0.0017 Å
• α: 90°
• β: 95.857 ± 0.003°
• γ: 90°
• Cell volume: 2030.8 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No