Information card for entry 2019267

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: 6.6783 ± 0.0003 Å
• b: 10.8766 ± 0.0006 Å
• c: 11.2276 ± 0.0006 Å
• α: 100.668 ± 0.002°
• β: 101.049 ± 0.002°
• γ: 101.917 ± 0.002°
• Cell volume: 761.43 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No