Information card for entry 7055060

Structure parameters

• Formula: C35 H36 N2 O6 S2
• Calculated formula: C35 H36 N2 O6 S2
• SMILES: S(=O)(=O)(N1c2c([C@@H]3N4[C@@](c5sccc5)([C@H](C(=O)OCC)[C@H]3C1)c1c(CC4)cc(OC)c(OC)c1)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c([C@H]3N4[C@](c5sccc5)([C@@H](C(=O)OCC)[C@@H]3C1)c1c(CC4)cc(OC)c(OC)c1)cccc2)c1ccc(cc1)C
• Title of publication: Highly diastereoselective synthesis of polycyclic amines via redox neutral C‒H functionalization
• Authors of publication: Pavan Kumar, Chottanahalli S.; Harsha, Kachigere B.; Sandhya, Nagarakere C.; Ramesha, Ajjalli B.; Mantelingu, Kempegowda; Rangappa, Kanchugarakoppal S.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 8397
• a: 17.574 ± 0.0017 Å
• b: 8.964 ± 0.0009 Å
• c: 20.843 ± 0.002 Å
• α: 90°
• β: 106.682 ± 0.004°
• γ: 90°
• Cell volume: 3145.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0596
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No