Information card for entry 7119270

Structure parameters

• Formula: C12 H10 N2 O3
• Calculated formula: C12 H10 N2 O3
• SMILES: N(N1C(=O)c2ccccc2C1=O)C(=O)C(=C)C
• 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: 8.5484 ± 0.0003 Å
• b: 34.4488 ± 0.0011 Å
• c: 15.2307 ± 0.0005 Å
• α: 90°
• β: 101.098 ± 0.002°
• γ: 90°
• Cell volume: 4401.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0418
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No