Information card for entry 1504297

Structure parameters

• Formula: C16 H11 N3 O3
• Calculated formula: C16 H11 N3 O3
• SMILES: c1(c(c(c([O-])c2c1OC(c1cccc[n+]21)CC)C#N)C#N)O
• Title of publication: Preparation of zwitterionic hydroquinone-fused [1,4]oxazinium derivatives via a photoinduced intramolecular dehydrogenative-coupling reaction.
• Authors of publication: Yi, Chenyi; Liu, Shi-Xia; Neels, Antonia; Renaud, Philippe; Decurtins, Silvio
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 5530 - 5533
• a: 21.754 ± 0.003 Å
• b: 8.501 ± 0.0018 Å
• c: 14.483 ± 0.002 Å
• α: 90°
• β: 102.299 ± 0.011°
• γ: 90°
• Cell volume: 2616.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No