Information card for entry 7154897

Structure parameters

• Formula: C36 H28 N3 O6 P
• Calculated formula: C36 H28 N3 O6 P
• SMILES: c1(ccc([C@H]2C(C(=C[C@@H]2C(=O)OC)C(C(=O)OC)=P(c2ccccc2)(c2ccccc2)c2ccccc2)(C#N)C#N)cc1)N(=O)=O.c1(ccc([C@@H]2C(C(=C[C@H]2C(=O)OC)C(C(=O)OC)=P(c2ccccc2)(c2ccccc2)c2ccccc2)(C#N)C#N)cc1)N(=O)=O
• 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: 12.087 ± 0.003 Å
• b: 21.192 ± 0.005 Å
• c: 12.419 ± 0.003 Å
• α: 90°
• β: 93.461 ± 0.005°
• γ: 90°
• Cell volume: 3175.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No