Information card for entry 7219662

Structure parameters

• Formula: C25 H24 O7 S
• Calculated formula: C25 H24 O7 S
• SMILES: S(=O)(=O)(Oc1c(/C=C/C(=O)c2ccc(OCC)cc2)cccc1)c1cc(OC)c(OC)cc1
• Title of publication: The Design, Synthesis, in vitro Biological Evaluation and Molecular Modeling of Novel Benzenesulfonate Derivatives Bearing Chalcone Moieties as Potent Anti-microtubulin Polymerization Agents
• Authors of publication: Shen, Yu-Ning; Lin, Lin; Qiu, Han-Yue; Zou, Wen-Yan; Qian, Yong; Zhu, Hai-Liang
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.5318 ± 0.0005 Å
• b: 10.1614 ± 0.0007 Å
• c: 14.1611 ± 0.001 Å
• α: 70.47 ± 0.002°
• β: 88.224 ± 0.002°
• γ: 87.397 ± 0.002°
• Cell volume: 1155.71 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No