Information card for entry 7154916

Structure parameters

• Chemical name: (4bS,4b1S,6R,7S,7aR,12bS)-7-(benzyloxy)-6-((benzyloxy)methyl)-4b1,6,7,7a,12b,13-hexahydro-4bH-benzo[h]chromeno[2,3,4-de]chromene
• Formula: C33 H31 N O4
• Calculated formula: C33 H31 N O4
• SMILES: O1c2c([C@H]3Nc4c(cccc4)[C@H]4O[C@@H]([C@@H](OCc5ccccc5)[C@H]1[C@@H]34)COCc1ccccc1)cccc2
• Title of publication: A convenient domino Ferrier rearrangement-intramolecular cyclization for the synthesis of novel benzopyran-fused pyranoquinolines.
• Authors of publication: Moshapo, Paseka T.; Sokamisa, Mokela; Mmutlane, Edwin M.; Mampa, Richard M.; Kinfe, Henok H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5627 - 5638
• a: 9.1243 ± 0.0003 Å
• b: 11.1741 ± 0.0003 Å
• c: 13.3627 ± 0.0005 Å
• α: 90°
• β: 103.947 ± 0.0013°
• γ: 90°
• Cell volume: 1322.24 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No