Information card for entry 7220194

Structure parameters

• Formula: C10 H8 N2 O3
• Calculated formula: C10 H8 N2 O3
• SMILES: C(C(=O)Nc1ccc(C#N)cc1)OC=O
• Title of publication: Vilsmeier‒Haack reagent-promoted formyloxylation of α-chloro-N-arylacetamides by formamide
• Authors of publication: Wong, Fung Fuh; Huang, Jiann-Jyh; Lu, Shi-Han; Chung, Yu Hsuan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.6734 ± 0.0008 Å
• b: 7.8964 ± 0.0006 Å
• c: 25.315 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1933.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No