Information card for entry 4034187

Structure parameters

• Formula: C28 H33 F N2 O4 Si
• Calculated formula: C28 H33 F N2 O4 Si
• SMILES: [Si](O[C@@H]1[C@]2(C(=O)N(N=C2C)c2c(F)cccc2)C(=C[C@@H]([C@H]1C)C(=O)OCC)c1ccccc1)(C)(C)C.[Si](O[C@H]1[C@@]2(C(=O)N(N=C2C)c2c(F)cccc2)C(=C[C@H]([C@@H]1C)C(=O)OCC)c1ccccc1)(C)(C)C
• Title of publication: Stereoselective Assembly of Multifunctional Spirocyclohexene Pyrazolones That Induce Autophagy-Dependent Apoptosis in Colorectal Cancer Cells.
• Authors of publication: Li, Xiang; Chen, Fei-Yu; Kang, Jing-Wen; Zhou, Jin; Peng, Cheng; Huang, Wei; Zhou, Mu-Ke; He, Gu; Han, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9138 - 9150
• a: 18.8993 ± 0.0018 Å
• b: 14.9288 ± 0.0011 Å
• c: 9.7511 ± 0.0008 Å
• α: 90°
• β: 97.083 ± 0.009°
• γ: 90°
• Cell volume: 2730.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1292
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No