Information card for entry 7152697

Structure parameters

• Formula: C22 H22 N2 O6
• Calculated formula: C22 H22 N2 O6
• SMILES: O=C1N(c2ccccc2C21N(OCCC2(C(=O)OC)C(=O)OC)c1ccccc1)C
• Title of publication: Yb(NTf(2))(3)-catalyzed [3 + 3] cycloaddition between isatin ketonitrones and cyclopropanes to construct novel spiro[tetrahydro-1,2-oxazine]oxindoles.
• Authors of publication: Yang, Hai-Bin; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 41
• Pages of publication: 8236 - 8243
• a: 20.206 ± 0.004 Å
• b: 8.8525 ± 0.0016 Å
• c: 22.032 ± 0.004 Å
• α: 90°
• β: 94.898 ± 0.003°
• γ: 90°
• Cell volume: 3926.6 ± 1.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No