Information card for entry 7218825

Structure parameters

• Formula: C30 H27 N5 O5
• Calculated formula: C30 H27 N5 O5
• SMILES: CCCCN1C(=O)[C@]2(c3ccccc13)C(C#N)(C#N)[C@H]1N(c3ccccc3)C=CN1C(=C2C(=O)OC)C(=O)OC.CCCCN1C(=O)[C@@]2(c3ccccc13)C(C#N)(C#N)[C@@H]1N(c3ccccc3)C=CN1C(=C2C(=O)OC)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: 11.69 ± 0.002 Å
• b: 19.175 ± 0.003 Å
• c: 15.0116 ± 0.0019 Å
• α: 90°
• β: 123.788 ± 0.009°
• γ: 90°
• Cell volume: 2796.6 ± 0.8 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: 0.1769
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7218824
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No