Information card for entry 1504298

Structure parameters

• Formula: C14 H12 N4 O4
• Calculated formula: C14 H12 N4 O4
• SMILES: c12c(c(c(c(c1=n1ccn(c1CO2)C)=O)C#N)C#N)O.CO
• 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: 8.0209 ± 0.0018 Å
• b: 8.5834 ± 0.0019 Å
• c: 10.689 ± 0.002 Å
• α: 94.192 ± 0.017°
• β: 104.4 ± 0.017°
• γ: 104.893 ± 0.018°
• Cell volume: 681.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No