Information card for entry 1516837

Structure parameters

• Formula: C21 H23 N O4
• Calculated formula: C21 H23 N O4
• SMILES: O(c1ccc(NC(=O)/C=C/c2cc3OCCCCOc3cc2)cc1)CC
• Title of publication: Synthesis of caffeic acid amides bearing 2,3,4,5-tetra-hydrobenzo[b][1,4]dioxocine moieties and their biological evaluation as antitumor agents.
• Authors of publication: Yuan, Ji-Wen; Qiu, Han-Yue; Wang, Peng-Fei; Makawana, Jigar A.; Yang, Yong-An; Zhang, Fei; Yin, Yong; Lin, Jie; Wang, Zhong-Chang; Zhu, Hai-Liang
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2014
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 7269 - 7286
• a: 26.838 ± 0.005 Å
• b: 9.9597 ± 0.0016 Å
• c: 18.698 ± 0.003 Å
• α: 90°
• β: 133.339 ± 0.004°
• γ: 90°
• Cell volume: 3635 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1965
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No