Information card for entry 2213250

Structure parameters

• Chemical name: 3-(2-furyl)-1-(3-nitrophenyl)prop-2-en-1-one
• Formula: C13 H9 N O4
• Calculated formula: C13 H9 N O4
• SMILES: o1cccc1/C=C/C(=O)c1cc(N(=O)=O)ccc1
• Title of publication: 3-(2-Furyl)-1-(3-nitrophenyl)prop-2-en-1-one
• Authors of publication: Shea-Lin Ng; P. S. Patil; Ibrahim Abdul Razak; Hoong-Kun Fun; Ramesh Babu; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2693 - o2693
• a: 6.2162 ± 0.0001 Å
• b: 26.6985 ± 0.0005 Å
• c: 7.0467 ± 0.0002 Å
• α: 90°
• β: 111.625 ± 0.001°
• γ: 90°
• Cell volume: 1087.18 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0488
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes