Information card for entry 4032033

Structure parameters

• Formula: C23 H17 Cl N4 O5
• Calculated formula: C23 H17 Cl N4 O5
• SMILES: Clc1c2[C@](n3cccc3)([C@H](N3C(=O)c4ccccc4C3=O)CN(=O)=O)C(=O)N(c2ccc1)C
• Title of publication: Organocatalytic Asymmetric Michael Addition of 3-Pyrrolyloxindoles to β-Phthalimidonitroethene for the Synthesis of 3,3'-Disubstituted Oxindoles Bearing Contiguous 3,α,β-Triamino Functionality.
• Authors of publication: You, Yong; Wu, Zhi-Jun; Chen, Jian-Feng; Wang, Zhen-Hua; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5759 - 5765
• a: 9.0167 ± 0.0008 Å
• b: 9.9451 ± 0.0009 Å
• c: 12.302 ± 0.0011 Å
• α: 90°
• β: 106.426 ± 0.001°
• γ: 90°
• Cell volume: 1058.12 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No