Information card for entry 7224287

Structure parameters

• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: c1(cccc(O)c1)C(=O)/C=C/c1ccc(N(=O)=O)cc1
• Title of publication: Polymorphism and conformerism in chalcones
• Authors of publication: Ramos, Rafael Rodrigues; da Silva, Cameron Capeletti; Guimarães, Freddy Fernandes; Martins, Felipe Terra
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2144
• a: 11.62 ± 0.003 Å
• b: 13.232 ± 0.003 Å
• c: 13.981 ± 0.003 Å
• α: 105.776 ± 0.001°
• β: 90.626 ± 0.002°
• γ: 112.721 ± 0.001°
• Cell volume: 1891.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1091
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No