Information card for entry 7229498

Structure parameters

• Formula: C13 H12 N2 O5
• Calculated formula: C13 H12 N2 O5
• SMILES: O=C1N(c2ccccc2/C1=C(N(=O)=O)\C(=O)OCC)C
• Title of publication: TiCl4/DMAP mediated Z-selective knovenagel condensation of isatins with nitroacetates and related compounds
• Authors of publication: Zhu, Luyi; Yan, Peipei; Zhang, Lvye; Chen, Zhangtao; Zeng, Xiaofei; Zhong, Guofu
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 81
• Pages of publication: 51352
• a: 8.4937 ± 0.0009 Å
• b: 8.684 ± 0.001 Å
• c: 10.0187 ± 0.0009 Å
• α: 70.661 ± 0.01°
• β: 81.94 ± 0.008°
• γ: 64.185 ± 0.011°
• Cell volume: 627.68 ± 0.13 ų
• Cell temperature: 294.3 ± 0.1 K
• Ambient diffraction temperature: 294.3 ± 0.1 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: 0.0591
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No