Information card for entry 1555928

Structure parameters

• Formula: C26 H33 N4 O3 S
• Calculated formula: C26 H33 N4 O3 S
• SMILES: S(=O)(=O)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)N1C=C(OC(CN=N#N)C1)c1ccccc1
• 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: 5.8986 ± 0.0003 Å
• b: 26.6087 ± 0.0015 Å
• c: 16.7845 ± 0.0011 Å
• α: 90°
• β: 96.428 ± 0.002°
• γ: 90°
• Cell volume: 2617.8 ± 0.3 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: 0.1311
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No