Information card for entry 1555927

Structure parameters

• Formula: C22 H19 N O3 S
• Calculated formula: C22 H19 N O3 S
• SMILES: C1C=CN(/C(=C/c2cccc3c2cccc3)O1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Transition Metal-Free Cascade Cyclization of Epoxy-Ynamides: To Go for 1,3-Oxazines or 1,4-Oxazines?
• Authors of publication: Siva Kumari, A. Leela; Siva Reddy, Alla; Swamy, K. C. Kumara
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5752 - 5755
• a: 19.1531 ± 0.0008 Å
• b: 7.3529 ± 0.0003 Å
• c: 13.812 ± 0.0006 Å
• α: 90°
• β: 108.013 ± 0.002°
• γ: 90°
• Cell volume: 1849.82 ± 0.14 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No