Information card for entry 4032585

Structure parameters

• Formula: C18 H21 N O5 S
• Calculated formula: C18 H21 N O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)/N=C([C@@H]1CO[C@]2(C=CC(=O)C[C@@H]12)C)/OC.c1(ccc(cc1)C)S(=O)(=O)/N=C([C@H]1CO[C@@]2(C=CC(=O)C[C@H]12)C)/OC
• Title of publication: Tunable Diastereoselective Desymmetrization of Cyclohexadienones Triggered by Copper-Catalyzed Three-Component Coupling Reaction.
• Authors of publication: Anugu, Raghunath Reddy; Chegondi, Rambabu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 6786 - 6794
• a: 6.6306 ± 0.0009 Å
• b: 40.05 ± 0.006 Å
• c: 7.2452 ± 0.001 Å
• α: 90°
• β: 114.048 ± 0.002°
• γ: 90°
• Cell volume: 1757 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.285
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No