Information card for entry 7242601

Structure parameters

• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: n1oc(cc1c1ccccc1OC)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: 7.6398 ± 0.001 Å
• b: 12.74 ± 0.002 Å
• c: 13.6472 ± 0.0019 Å
• α: 90°
• β: 99.618 ± 0.013°
• γ: 90°
• Cell volume: 1309.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No