Information card for entry 1555929

Structure parameters

• Formula: C17 H16 N4 O3 S
• Calculated formula: C17 H16 N4 O3 S
• SMILES: c1(ccccc1)S(=O)(=O)N1C=C(c2ccccc2)OC(C1)CN=N#N
• 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: 8.75 ± 0.0007 Å
• b: 15.7853 ± 0.0017 Å
• c: 24.961 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3447.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No