Information card for entry 7218827

Structure parameters

• Formula: C40 H33 N5 O5
• Calculated formula: C40 H33 N5 O5
• SMILES: c1ccccc1CN1[C@H]2C(C#N)(C#N)[C@@]3(C(=C(C(=O)OCC)N2c2ccccc12)C(=O)OCC)C(=O)N(c1c3cccc1)Cc1ccccc1.c1ccccc1CN1[C@@H]2C(C#N)(C#N)[C@]3(C(=C(C(=O)OCC)N2c2ccccc12)C(=O)OCC)C(=O)N(c1c3cccc1)Cc1ccccc1
• Title of publication: Four-component reaction of N-alkylimidazoles (N-alkylbenzimidazoles), but-2-ynedioate, N-alkylisatins and malononitrile
• Authors of publication: Yan, Chao Guo; Yang, Fan; Zhang, Li-Juan
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.5511 ± 0.0014 Å
• b: 12.7332 ± 0.0015 Å
• c: 13.145 ± 0.0016 Å
• α: 67.466 ± 0.003°
• β: 68.269 ± 0.003°
• γ: 68.708 ± 0.003°
• Cell volume: 1741.5 ± 0.4 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: 0.121
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No