Information card for entry 7158847

Structure parameters

• Chemical name: 3-Diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-1,4-dihydro -1 lambda[6]-[1,2] thiazete-4-carbonitrile
• Formula: C14 H17 N3 O3 S
• Calculated formula: C14 H17 N3 O3 S
• SMILES: S1(=O)(=O)N=C(N(CC)CC)C1(c1ccc(OC)cc1)C#N
• Title of publication: Cephalotaxine-type and homoerythrina-type alkaloids with antiproliferative effects from Cephalotaxus fortunei
• Authors of publication: Zhao, Chun-Xue; Liu, Hui; Zhang, Xin; Yang, Meng-Yue; Wang, Yue-Tong; Xing, Yi-Jia; Hua, Jun-Xin; Zhang, Qin; Li, Da-Hong; Bai, Jiao; Jing, Yong-Kui; Hua, Hui-Ming
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.638 ± 0.001 Å
• b: 13.375 ± 0.001 Å
• c: 13.204 ± 0.001 Å
• α: 90°
• β: 94.7 ± 0.01°
• γ: 90°
• Cell volume: 1520.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.0841
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No