Information card for entry 7117761

Structure parameters

• Formula: C25 H19 N O3
• Calculated formula: C25 H19 N O3
• SMILES: O1C(=Nc2ccccc2\C1=C(c1ccccc1)/C=C/C(=O)OC)c1ccccc1
• Title of publication: Palladium-catalyzed highly regioselective 6-exo-dig cyclization and alkenylation of ortho-ethynylanilides: the synthesis of polyene-substituted benzo[d][1,3]oxazines
• Authors of publication: Zhong-Jian Cai; Chao Yang; Shun-Yi Wang; Shun-Jun Ji
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14267
• a: 4.11501 ± 0.00015 Å
• b: 10.0552 ± 0.0003 Å
• c: 45.8911 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1898.85 ± 0.11 ų
• Cell temperature: 223.01 ± 0.1 K
• Ambient diffraction temperature: 223.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No