Information card for entry 4036400

Structure parameters

• Formula: C24 H22 N4 O5 S
• Calculated formula: C24 H22 N4 O5 S
• SMILES: S=C1N[C@]2(C(=O)N(c3c2cccc3)C)[C@@H](c2ccc(OC)cc2)C21C(=O)N(C(=O)N(C2=O)C)C.S=C1N[C@@]2(C(=O)N(c3c2cccc3)C)[C@H](c2ccc(OC)cc2)C21C(=O)N(C(=O)N(C2=O)C)C
• 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: 16.284 ± 0.003 Å
• b: 7.5128 ± 0.0015 Å
• c: 19.09 ± 0.004 Å
• α: 90°
• β: 108.77 ± 0.03°
• γ: 90°
• Cell volume: 2211.2 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No