Information card for entry 2234133

Structure parameters

• Chemical name: 5-Nitro-1-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
• Formula: C10 H7 N3 O3
• Calculated formula: C10 H7 N3 O3
• SMILES: O=C1Nc2c(N1CC#C)ccc(N(=O)=O)c2
• Title of publication: 5-Nitro-1-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
• Authors of publication: Ouzidan, Younes; Kandri Rodi, Youssef; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1240
• a: 7.2541 ± 0.0002 Å
• b: 10.0362 ± 0.0002 Å
• c: 14.6793 ± 0.0003 Å
• α: 100.978 ± 0.001°
• β: 92.047 ± 0.001°
• γ: 109.043 ± 0.001°
• Cell volume: 986.2 ± 0.04 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: 0.0804
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes