Information card for entry 1511888

Structure parameters

• Common name: QY0629
• Chemical name: Doyle/Qian QY0629
• Formula: C27 H33 Br N2 O4 S
• Calculated formula: C27 H33 Br N2 O4 S
• SMILES: [C@H]1(N2[C@@H](C(=C(CN2C(=O)C1)OS(C)(C)C(C)(C)C)C(=O)OC)c1ccc(cc1)Br)c1ccccc1.[C@@H]1(N2[C@H](C(=C(CN2C(=O)C1)OS(C)(C)C(C)(C)C)C(=O)OC)c1ccc(cc1)Br)c1ccccc1
• Title of publication: Bicyclic Pyrazolidinone Derivatives from Diastereoselective Catalytic [3 + 3]-Cycloaddition Reactions of Enoldiazoacetates with Azomethine Imines
• Authors of publication: Qian, Yu; Zavalij, Peter J.; Hu, Wenhao; Doyle, Michael P.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1564
• a: 9.5282 ± 0.0005 Å
• b: 21.6974 ± 0.001 Å
• c: 26.3399 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5445.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No