Information card for entry 7154354

Structure parameters

• Formula: C25 H27 N3 O6
• Calculated formula: C25 H27 N3 O6
• SMILES: O=C1N(Cc2ccccc2)c2ccccc2[C@@]21C(=NN(C(=O)OCC)[C@H]2C(=O)OCC)OCC.O=C1N(Cc2ccccc2)c2ccccc2[C@]21C(=NN(C(=O)OCC)[C@@H]2C(=O)OCC)OCC
• Title of publication: Facile synthesis of spirooxindole-pyrazolines and spirobenzofuranone-pyrazolines and their fungicidal activity.
• Authors of publication: Yang, Changjiang; Li, Juanjuan; Zhou, Rong; Chen, Xiangyu; Gao, Yunpeng; He, Zhengjie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4869 - 4878
• a: 13.228 ± 0.005 Å
• b: 9.602 ± 0.003 Å
• c: 17.978 ± 0.006 Å
• α: 90°
• β: 97.418 ± 0.007°
• γ: 90°
• Cell volume: 2264.4 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No