Information card for entry 1551017

Structure parameters

• Chemical name: 5-{[(2-Hydroxyethyl)sulfanyl]methyl}quinolin-8-ol
• Formula: C12 H13 N O2 S
• Calculated formula: C12 H13 N O2 S
• SMILES: S(Cc1ccc(O)c2ncccc12)CCO
• Title of publication: 5-{[(2-Hydroxyethyl)sulfanyl]methyl}quinolin-8-ol
• Authors of publication: Rbaa, Mohamed; Ramli, Youssef; Lakhrissi, Younes; Mague, Joel; Lakhrissi, Brahim
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: x190625
• a: 11.8362 ± 0.0007 Å
• b: 11.7958 ± 0.0007 Å
• c: 7.8459 ± 0.0005 Å
• α: 90°
• β: 91.673 ± 0.001°
• γ: 90°
• Cell volume: 1094.96 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes