Information card for entry 4036011

Structure parameters

• Formula: C28 H28 N2 O5 S
• Calculated formula: C28 H28 N2 O5 S
• SMILES: S(=O)(=O)(N(C1=C([C@@H]2N(CCC[C@H]2O)C(=O)O1)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: 9.748 ± 0.0008 Å
• b: 25.918 ± 0.002 Å
• c: 10.3862 ± 0.0007 Å
• α: 90°
• β: 100.71 ± 0.002°
• γ: 90°
• Cell volume: 2578.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No