Information card for entry 2240926

Structure parameters

• Chemical name: 2-Cyano-<i>N</i>-(furan-2-ylmethyl)-3-(3-nitrophenyl)propanamide
• Formula: C15 H11 N3 O4
• Calculated formula: C15 H11 N3 O4
• SMILES: c1c(cccc1/C=C(/C(=O)NCc1ccco1)C#N)N(=O)=O
• Title of publication: Crystal structure of 2-cyano-<i>N</i>-(furan-2-ylmethyl)-3-(3-nitrophenyl)propanamide
• Authors of publication: Subhadramma, Shivanna; Siddaraju, Budanur Papaiah; Chandra, Naveen; Saravanan, Janardhanan; Gayathri, Dasararaju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o568 - o569
• a: 7.4358 ± 0.0003 Å
• b: 9.4165 ± 0.0005 Å
• c: 10.3934 ± 0.0005 Å
• α: 90.938 ± 0.002°
• β: 96.91 ± 0.002°
• γ: 105.872 ± 0.002°
• Cell volume: 693.98 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes