Information card for entry 7119271

Structure parameters

• Formula: C16 H14 N2 O4
• Calculated formula: C16 H14 N2 O4
• SMILES: O=C1N(N(C(=O)C(=C)C)C(=O)C(=C)C)C(=O)c2ccccc12
• Title of publication: A photo-auxiliary approach - enabling excited state classical phototransformations with metal free visible light irradiation.
• Authors of publication: Iyer, Akila; Jockusch, Steffen; Sivaguru, Jayaraman
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1692 - 1695
• a: 32.029 ± 0.0013 Å
• b: 11.6208 ± 0.0005 Å
• c: 16.5874 ± 0.0007 Å
• α: 90°
• β: 103.875 ± 0.002°
• γ: 90°
• Cell volume: 5993.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.96 K
• Number of distinct elements: 4
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No