Information card for entry 4036010

Structure parameters

• Formula: C23 H21 Cl N2 O4
• Calculated formula: C23 H21 Cl N2 O4
• SMILES: Clc1ccc(C2=C(N3C(=O)OC[C@H]3Cc3ccccc3)OC(=O)N3CCC[C@@H]23)cc1
• 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: 10.6835 ± 0.0005 Å
• b: 12.3208 ± 0.0005 Å
• c: 15.947 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2099.09 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No