Information card for entry 1550311

Structure parameters

• Chemical name: 1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one
• Formula: C17 H16 N2 O2
• Calculated formula: C17 H16 N2 O2
• SMILES: O=c1n(c2c(nc1c1ccccc1)cccc2)CCCO
• Title of publication: 1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one
• Authors of publication: Abad, Nadeem; Ramli, Youssef; Lahmidi, Sanae; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: x181633
• a: 8.1914 ± 0.0014 Å
• b: 9.5151 ± 0.0016 Å
• c: 17.781 ± 0.003 Å
• α: 90°
• β: 94.88 ± 0.002°
• γ: 90°
• Cell volume: 1380.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0537
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes