Information card for entry 4036399

Structure parameters

• Formula: C54 H54 N8 O12 S2
• Calculated formula: C54 H54 N8 O12 S2
• SMILES: S(SC1=N[C@]2([C@H](C31C(=O)N(C(=O)N(C3=O)C)C)c1ccccc1)c1ccccc1N(C2=O)C)C1=N[C@@]2(c3ccccc3N(C2=O)C)[C@@H](c2ccccc2)C21C(=O)N(C(=O)N(C2=O)C)C.O1CCOCC1.O1CCOCC1.S(SC1=N[C@@]2([C@@H](C31C(=O)N(C(=O)N(C3=O)C)C)c1ccccc1)c1ccccc1N(C2=O)C)C1=N[C@]2(c3ccccc3N(C2=O)C)[C@H](c2ccccc2)C21C(=O)N(C(=O)N(C2=O)C)C.O1CCOCC1.O1CCOCC1
• Title of publication: Diastereoselective Synthesis of Dispirobarbiturates through Et3N-Catalyzed [3 + 2] Cycloaddition of Barbiturate-Based Olefins with 3-Isothiocyanato Oxindoles.
• Authors of publication: Zhao, Hong-Wu; Tian, Ting; Li, Bo; Yang, Zhao; Pang, Hai-Liang; Meng, Wei; Song, Xiu-Qing; Chen, Xiao-Qin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10380 - 10385
• a: 13.239 ± 0.003 Å
• b: 15.838 ± 0.003 Å
• c: 17.467 ± 0.003 Å
• α: 90.102 ± 0.001°
• β: 106.346 ± 0.004°
• γ: 112.778 ± 0.006°
• Cell volume: 3214.9 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No