Information card for entry 2011566

Structure parameters

• Chemical name: N-(4-Methylphenyl)-N-2-propynyl-N-5-nitro-2-furfurylamine
• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: o1c(CN(c2ccc(cc2)C)CC#C)ccc1N(=O)=O
• Title of publication: N-(4-Methylphenyl)-N-(5-nitrofurfuryl)-N-prop-2-ynylamine
• Authors of publication: Hergold-Brundić, Antonija; Pavlović, Gordana; Mance, Ana Dunja; Jakopčić, Krešimir
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e520 - e521
• a: 8.849 ± 0.0018 Å
• b: 9.206 ± 0.0013 Å
• c: 9.8438 ± 0.0019 Å
• α: 63.196 ± 0.014°
• β: 76.908 ± 0.015°
• γ: 73.937 ± 0.013°
• Cell volume: 683 ± 0.2 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: 0.078
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes