Information card for entry 7213365

Structure parameters

• Chemical name: (3aSR, 4SR, 6aSR, 6RS)-3-(2,6-dichlorophenyl)-6-methyl-4- methylcarbonyloxy-5, 6-dihydro-4H cyclopenta [d][1,2] oxazol-6-yl acetate
• Formula: C17 H17 Cl2 N O5
• Calculated formula: C17 H17 Cl2 N O5
• SMILES: Clc1c(C2=NO[C@@H]3[C@H]2[C@H](OC(=O)C)C[C@@]3(OC(=O)C)C)c(Cl)ccc1.Clc1c(C2=NO[C@H]3[C@@H]2[C@@H](OC(=O)C)C[C@]3(OC(=O)C)C)c(Cl)ccc1
• Title of publication: Regio- and diastereo-selectivity in 1,3-dipolar cycloadditions of nitrile oxides to 4-substituted cyclopent-2-enones
• Authors of publication: Adembri, Giorgio; Giorgi, Gianluca; Lampariello, Raffaella L.; Paoli, Maria L.; Sega, Alessandro
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2649
• a: 17.41 ± 0.003 Å
• b: 8.7394 ± 0.0015 Å
• c: 12.1881 ± 0.0015 Å
• α: 90°
• β: 107.29 ± 0.01°
• γ: 90°
• Cell volume: 1770.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0925
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No