Information card for entry 7218826

Structure parameters

• Formula: C35 H31 N5 O5
• Calculated formula: C35 H31 N5 O5
• SMILES: c1ccccc1CN1[C@H]2N(c3ccccc13)C(=C(C(=O)OC)C(C#N)(C#N)[C@@]12C(=O)N(c2c1cccc2)CCCC)C(=O)OC.c1ccccc1CN1[C@@H]2N(c3ccccc13)C(=C(C(=O)OC)C(C#N)(C#N)[C@]12C(=O)N(c2c1cccc2)CCCC)C(=O)OC
• 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: 9.8164 ± 0.0008 Å
• b: 11.7401 ± 0.001 Å
• c: 14.2385 ± 0.0013 Å
• α: 80.988 ± 0.004°
• β: 87.927 ± 0.004°
• γ: 73.376 ± 0.004°
• Cell volume: 1552.9 ± 0.2 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: 0.1994
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No