Information card for entry 7110121

Structure parameters

• Formula: C16 H17 N O6
• Calculated formula: C16 H17 N O6
• SMILES: O1c2c(cccc2)[C@H](C2=NOC[C@H]2C1)C(C(=O)OC)C(=O)OC
• Title of publication: Highly enantioselective synthesis of chiral 7-ring O- and N-heterocycles by a one-pot nitro-Michael-cyclization tandem reaction
• Authors of publication: Renate Rohlmann; Constantin-Gabriel Daniliuc; Olga Garcia Mancheno
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11665
• a: 8.2054 ± 0.0001 Å
• b: 10.574 ± 0.0001 Å
• c: 8.6556 ± 0.0001 Å
• α: 90°
• β: 95.96 ± 0.001°
• γ: 90°
• Cell volume: 746.934 ± 0.014 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No