Information card for entry 7157091

Structure parameters

• Formula: C26 H25 N O4 S
• Calculated formula: C26 H25 N O4 S
• SMILES: S(=O)(=O)(N1CC[C@H](O[C@]2(Oc3c(C=C2)cccc3)c2ccccc12)C)c1ccc(C)cc1.S(=O)(=O)(N1CC[C@@H](O[C@@]2(Oc3c(C=C2)cccc3)c2ccccc12)C)c1ccc(C)cc1
• Title of publication: Expeditious diastereoselective synthesis of medium ring heterocycle-fused chromenes via tandem 8/9-endo-dig and 8-exo-dig hydroalkoxylation-formal-[4 + 2] cycloaddition.
• Authors of publication: Gharpure, Santosh J.; Nanda, Santosh K.; Fartade, Dipak J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 39
• Pages of publication: 8806 - 8810
• a: 8.3119 ± 0.0004 Å
• b: 24.2166 ± 0.0014 Å
• c: 11.0613 ± 0.0005 Å
• α: 90°
• β: 93.864 ± 0.005°
• γ: 90°
• Cell volume: 2221.4 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No