Information card for entry 7157090

Structure parameters

• Formula: C33 H31 N O5 S
• Calculated formula: C33 H31 N O5 S
• 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: 9.1034 ± 0.0002 Å
• b: 9.5264 ± 0.0003 Å
• c: 15.9591 ± 0.0004 Å
• α: 90°
• β: 91.547 ± 0.002°
• γ: 90°
• Cell volume: 1383.51 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No