Information card for entry 4035855

Structure parameters

• Formula: C45 H40 Cl3 N3 O7 Si
• Calculated formula: C45 H40 Cl3 N3 O7 Si
• SMILES: c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C3=C4[C@H]2[C@@H]2C(=C[C@]4([C@@H]4[C@H]2C(=O)N(C4=O)c2ccccc2)[Si](C)(C)C[C@H]3[C@@H]2[C@H](C1)C(=O)N(C2=O)c1ccccc1)OC.C(Cl)(Cl)Cl.c1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C3=C4[C@@H]2[C@H]2C(=C[C@@]4([C@H]4[C@@H]2C(=O)N(C4=O)c2ccccc2)[Si](C)(C)C[C@@H]3[C@H]2[C@@H](C1)C(=O)N(C2=O)c1ccccc1)OC.C(Cl)(Cl)Cl
• Title of publication: Cascade Multiple Diels-Alder Reactions of Styrene Derivatives with Maleimide or Maleic Anhydride.
• Authors of publication: Yoshioka, Shohei; Aoyama, Hiroshi; Fujioka, Hiromichi; Arisawa, Mitsuhiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6599 - 6606
• a: 14.513 ± 0.004 Å
• b: 13.967 ± 0.004 Å
• c: 20.43 ± 0.006 Å
• α: 90°
• β: 95.626 ± 0.005°
• γ: 90°
• Cell volume: 4121 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1404
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2916
• Weighted residual factors for all reflections included in the refinement: 0.3349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No