Information card for entry 7107943

Structure parameters

• Formula: C31 H30 Cl3 N3 O5
• Calculated formula: C31 H30 Cl3 N3 O5
• SMILES: Clc1ccc([C@H]2N3[C@H](N(CC(=O)OCC)[C@H]([C@@H]3C(=O)N2CC(=O)OCC)c2ccc(Cl)cc2)c2ccc(cc2)Cl)cc1.Clc1ccc([C@@H]2N3[C@@H](N(CC(=O)OCC)[C@@H]([C@H]3C(=O)N2CC(=O)OCC)c2ccc(Cl)cc2)c2ccc(cc2)Cl)cc1
• Title of publication: Efficient catalytic cyclizations of three and two imine assemblies: direct access to tetrahydroimidazo[1,5-c]imidazol-7-ones and imidazoles
• Authors of publication: Yasmin Saima; Saikat Khamarui; Krishnanka S. Gayen; Palash Pandit; Dilip K. Maiti
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6601
• a: 65.41 ± 0.02 Å
• b: 11.699 ± 0.004 Å
• c: 25.152 ± 0.008 Å
• α: 90°
• β: 95.619 ± 0.005°
• γ: 90°
• Cell volume: 19155 ± 11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.2811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No