Information card for entry 7152698

Structure parameters

• Formula: C24 H24 N2 O6
• Calculated formula: C24 H24 N2 O6
• SMILES: O=C1N(c2ccccc2[C@]21N(O[C@@H](CC2(C(=O)OC)C(=O)OC)C=C)c1ccccc1)C.O=C1N(c2ccccc2[C@@]21N(O[C@H](CC2(C(=O)OC)C(=O)OC)C=C)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: 8.7826 ± 0.0018 Å
• b: 9.574 ± 0.002 Å
• c: 13.717 ± 0.003 Å
• α: 89.306 ± 0.004°
• β: 81.155 ± 0.004°
• γ: 83.165 ± 0.004°
• Cell volume: 1131.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No