Information card for entry 4516170

Structure parameters

• Formula: C48 H38 N2 O6 S2
• Calculated formula: C48 H38 N2 O6 S2
• SMILES: S1(=O)(=O)N2[C@@H]3Oc4c(C[C@@H]3[C@H](C=C2c2c1cccc2)c1ccccc1)cccc4.S1(=O)(=O)N2[C@@H]3Oc4c(C[C@@H]3[C@H](C=C2c2c1cccc2)c1ccccc1)cccc4
• Title of publication: Diversified Synthesis of Chiral Chromane-Containing Polyheterocyclic Compounds via Asymmetric Organocatalytic Cascade Reactions.
• Authors of publication: Chen, Ying-Han; Li, De-Hai; Liu, Yan-Kai
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 16615 - 16625
• a: 11.977 ± 0.0015 Å
• b: 11.977 ± 0.0015 Å
• c: 47.127 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5854.6 ± 1.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No