Information card for entry 4516169

Structure parameters

• Formula: C33 H29 N O5 S
• Calculated formula: C33 H29 N O5 S
• SMILES: S1(=O)(=O)N2[C@@](OC)([C@@H]3[C@@H](C[C@@H]2CC(=O)c2ccccc2)c2c(O[C@H]3c3ccccc3)cccc2)c2c1cccc2
• 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: 10.4125 ± 0.0008 Å
• b: 7.9214 ± 0.0006 Å
• c: 17.1706 ± 0.0013 Å
• α: 90°
• β: 100.71 ± 0.001°
• γ: 90°
• Cell volume: 1391.59 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No