Information card for entry 7242600

Structure parameters

• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: o1nc(cc1c1c(OC)cccc1)c1ccccc1O
• 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: 5.55659 ± 0.00018 Å
• b: 10.0324 ± 0.0003 Å
• c: 22.5154 ± 0.0007 Å
• α: 90°
• β: 92.49 ± 0.003°
• γ: 90°
• Cell volume: 1253.96 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No