Information card for entry 4030298

Structure parameters

• Formula: C26 H26 N2 O5 S
• Calculated formula: C26 H26 N2 O5 S
• SMILES: c1(c(cccc1)N(=O)=O)S(=O)(=O)N1Cc2ccccc2[C@@]2(C1)CCO[C@H](C2)c1cc(ccc1)C.N1(Cc2ccccc2[C@]2(C1)CCO[C@@H](C2)c1cc(ccc1)C)S(=O)(=O)c1c(N(=O)=O)cccc1
• Title of publication: Stereoselective Synthesis of Hexahydro-1H-spiro[isoquinoline-4,4'-pyran] Scaffolds through an Intramolecular Prins Cascade Process.
• Authors of publication: Subba Reddy, B. V.; Medaboina, Durgaprasad; Sridhar, B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 653
• a: 11.8197 ± 0.0018 Å
• b: 13.799 ± 0.002 Å
• c: 14.935 ± 0.002 Å
• α: 82.224 ± 0.003°
• β: 80.254 ± 0.003°
• γ: 78.604 ± 0.003°
• Cell volume: 2340.3 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No