Information card for entry 2240902

Structure parameters

• Chemical name: 3-Hydroxymethyl-1,2,3,4-tetrahydroisoquinolin-1-one
• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: O=C1N[C@@H](Cc2c1cccc2)CO
• Title of publication: Crystal structure of 3-hydroxymethyl-1,2,3,4-tetrahydroisoquinolin-1-one
• Authors of publication: Caracelli, Ignez; Hino, Camila Lury; Zukerman-Schpector, Julio; Biaggio, Francisco Carlos; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o558 - o559
• a: 6.2846 ± 0.0001 Å
• b: 13.8914 ± 0.0001 Å
• c: 19.5592 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1707.56 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes