Information card for entry 7155840

Structure parameters

• Formula: C21 H23 N3 O7
• Calculated formula: C21 H23 N3 O7
• SMILES: c1cc(ccc1[C@@H]1C(C#N)(C#N)[C@@](C(=O)OC)(CC(=O)OC)N[C@H]1C(=O)OCC)OC.c1cc(ccc1[C@H]1C(C#N)(C#N)[C@](C(=O)OC)(CC(=O)OC)N[C@@H]1C(=O)OCC)OC
• 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: 11.771 ± 0.004 Å
• b: 10.369 ± 0.003 Å
• c: 20.983 ± 0.006 Å
• α: 90°
• β: 96.31 ± 0.01°
• γ: 90°
• Cell volume: 2545.5 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.271
• Weighted residual factors for all reflections included in the refinement: 0.294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No