Information card for entry 7155836

Structure parameters

• Formula: C21 H23 N3 O6
• Calculated formula: C21 H23 N3 O6
• SMILES: c1cc(C)ccc1[C@@H]1C(C#N)(C#N)[C@@](C(=O)OC)(CC(=O)OC)N[C@H]1C(=O)OCC.c1cc(C)ccc1[C@H]1C(C#N)(C#N)[C@](C(=O)OC)(CC(=O)OC)N[C@@H]1C(=O)OCC
• Title of publication: Selective synthesis of tetrahydroimidazo[1,2-a]pyridine and pyrrolidine derivatives via One-pot two-step reaction
• Authors of publication: Zhang, Yu; Sun, Jing; Shen, Guo-Liang; Yan, Chao Guo
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.1043 ± 0.0015 Å
• b: 10.3101 ± 0.0017 Å
• c: 12.91 ± 0.002 Å
• α: 108.789 ± 0.004°
• β: 106.251 ± 0.004°
• γ: 98.82 ± 0.005°
• Cell volume: 1061.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No