Information card for entry 7154898

Structure parameters

• Formula: C36 H28 N3 O6 P
• Calculated formula: C36 H28 N3 O6 P
• SMILES: P(c1ccccc1)(=C(C1=C[C@H]([C@H](C1(C#N)C#N)c1ccc(N(=O)=O)cc1)C(=O)OC)C(=O)OC)(c1ccccc1)c1ccccc1.P(c1ccccc1)(=C(C1=C[C@@H]([C@@H](C1(C#N)C#N)c1ccc(N(=O)=O)cc1)C(=O)OC)C(=O)OC)(c1ccccc1)c1ccccc1
• Title of publication: Multicomponent reactions of phosphines, enynedioates and benzylidene malononitriles generated highly substituted cyclopentenes through an unexpected phosphine α-addition-δ-evolvement of an anion pathway.
• Authors of publication: Chuang, Shih-Ching; Sung, Shih-Ping; Deng, Jie-Cheng; Chiou, Mong-Feng; Hsu, Day-Shin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2306 - 2317
• a: 10.4651 ± 0.0007 Å
• b: 27.3604 ± 0.0018 Å
• c: 11.6914 ± 0.0009 Å
• α: 90°
• β: 112.634 ± 0.002°
• γ: 90°
• Cell volume: 3089.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No