Information card for entry 4036012

Structure parameters

• Formula: C33 H40 N2 O5 S Si
• Calculated formula: C33 H40 N2 O5 S Si
• SMILES: S(=O)(=O)(N(C1=C([C@H]2N(C(=O)O1)CC[C@@H]2O[Si](C)(C)C(C)(C)C)c1ccccc1)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Stereoselective Synthesis of Pyrido- and Pyrrolo[1,2- c][1,3]oxazin-1-ones via a Nucleophilic Addition-Cyclization Process of N, O-Acetal with Ynamides.
• Authors of publication: Han, Pan; Mao, Zhuo-Ya; Si, Chang-Mei; Zhou, Zhu; Wei, Bang-Guo; Lin, Guo-Qiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 914 - 923
• a: 8.3716 ± 0.0004 Å
• b: 50.033 ± 0.003 Å
• c: 8.3726 ± 0.0004 Å
• α: 90°
• β: 107.899 ± 0.001°
• γ: 90°
• Cell volume: 3337.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No