Information card for entry 2227435

Structure parameters

• Chemical name: 3-(5-Nitro-2-furyl)-1-phenylprop-2-yn-1-one
• Formula: C13 H7 N O4
• Calculated formula: C13 H7 N O4
• SMILES: o1c(N(=O)=O)ccc1C#CC(=O)c1ccccc1
• Title of publication: 3-(5-Nitro-2-furyl)-1-phenylprop-2-yn-1-one
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3031 - o3032
• a: 10.4685 ± 0.0002 Å
• b: 7.3006 ± 0.0001 Å
• c: 15.2642 ± 0.0002 Å
• α: 90°
• β: 110.867 ± 0.001°
• γ: 90°
• Cell volume: 1090.07 ± 0.03 ų
• Cell temperature: 100 ± 0.1 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: 0.0477
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes