Information card for entry 2019268

Structure parameters

• Common name: Gaboxadol hydrochloride
• Chemical name: 3-Hydroxy-4,5,6,7-tetrahydro-1,2-oxazolo[5,4-<i>c</i>]pyridin-6-ium chloride
• Formula: C6 H9 Cl N2 O2
• Calculated formula: C6 H9 Cl N2 O2
• SMILES: [Cl-].Oc1noc2c1CC[NH2+]C2
• Title of publication: Enantiotropically related polymorphs of gaboxadol hydrochloride
• Authors of publication: Lopez de Diego, Heidi; Koradia, Vishal; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1234 - 1237
• a: 13.1489 ± 0.0005 Å
• b: 6.578 ± 0.0002 Å
• c: 17.0721 ± 0.0009 Å
• α: 90°
• β: 90.42 ± 0.001°
• γ: 90°
• Cell volume: 1476.59 ± 0.11 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No