Information card for entry 2211435

Structure parameters

• Chemical name: 2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
• Formula: C15 H12 N2 O2
• Calculated formula: C15 H12 N2 O2
• SMILES: o1nc(nc1c1ccccc1O)c1ccc(C)cc1
• Title of publication: 2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
• Authors of publication: Ding, Wei-Lin; Xing, Zhi-Tao; Wang, Pin-Liang; Wang, Hai-Bo; Shen, Yong-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5840 - o5841
• a: 6.511 ± 0.0013 Å
• b: 5.172 ± 0.001 Å
• c: 18.763 ± 0.004 Å
• α: 90°
• β: 99.14 ± 0.03°
• γ: 90°
• Cell volume: 623.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes