Information card for entry 4028877

Structure parameters

• Formula: C20 H19 Cl N O6
• Calculated formula: C20 H19 Cl N O6
• SMILES: Clc1cc2NC(=C\C(=O)OC)/C(Oc2cc1)c1c(OC)cc(OC)cc1OC
• Title of publication: BF3.Etherate-Mediated Friedel-Crafts Arylation of 2-Hydroxy-1,4-benzoxazines: Synthesis of 2-Aryl-1,4-benzoxazine Derivatives
• Authors of publication: Ram Tilak Naganaboina; Rama Krishna Peddinti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12819 - 12824
• a: 10.8408 ± 0.0004 Å
• b: 18.4917 ± 0.0007 Å
• c: 9.6835 ± 0.0004 Å
• α: 90°
• β: 100.102 ± 0.001°
• γ: 90°
• Cell volume: 1911.11 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes