Information card for entry 7242602

Structure parameters

• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: o1nc(cc1c1ccc(OC)cc1)c1c(O)cccc1
• Title of publication: Understanding the planar conformations in diarylsubstituted heteroarenes: structural and theoretical insights
• Authors of publication: Zia, Mehwash; Hameed, Shahid; Frontera, Antonio; Irran, Elisabeth; Naseer, Muhammad Moazzam
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 3144 - 3151
• a: 25.2543 ± 0.001 Å
• b: 5.1328 ± 0.0002 Å
• c: 9.8457 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.25 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No