Information card for entry 2005641

Structure parameters

• Common name: 3-Nitro-α-methoxy-trans-chalcone
• Chemical name: 3-(3-Nitro-phenyl)-2-methoxy-1-phenyl-prop-2-en-1-one
• Formula: C16 H13 N O4
• Calculated formula: C16 H13 N O4
• SMILES: C(=C(C(=O)c1ccccc1)\OC)\c1cc(N(=O)=O)ccc1
• Title of publication: Two Nitro-α-methoxy-<i>trans</i>-chalcones
• Authors of publication: Bolte, M.; Schütz, G.; Bader, H. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2807 - 2809
• a: 8.384 ± 0.001 Å
• b: 8.783 ± 0.001 Å
• c: 9.492 ± 0.001 Å
• α: 95.01 ± 0.01°
• β: 97.17 ± 0.01°
• γ: 101.5 ± 0.01°
• Cell volume: 675.03 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0438
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.1122
• Goodness-of-fit parameter for all reflections: 1.129
• Goodness-of-fit parameter for significantly intense reflections: 1.141
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No