Information card for entry 7155915

Structure parameters

• Formula: C33 H36 N4 O4
• Calculated formula: C33 H36 N4 O4
• SMILES: O=C(OC(C)(C)C)N1[C@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@@]2(c3c(N(C2=O)C)cccc3)N[C@H]1CCC.O=C(OC(C)(C)C)N1[C@@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@]2(c3c(N(C2=O)C)cccc3)N[C@@H]1CCC
• Title of publication: Diversity-driven and facile 1,3-dipolar cycloaddition to access dispirooxindole-imidazolidine scaffolds
• Authors of publication: Qian, Yu-lun; Xia, Peng-Ju; Li, Jun; Zhao, Qinglan; Xiao, Jun-An; Xiang, Haoyue; Yang, Hua
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.1477 ± 0.0004 Å
• b: 21.6478 ± 0.0008 Å
• c: 13.5815 ± 0.0004 Å
• α: 90°
• β: 94.959 ± 0.002°
• γ: 90°
• Cell volume: 2972.35 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No