Information card for entry 2008253

Structure parameters

• Common name: Idazoxan hydrobromide
• Chemical name: 2-(1,4-benzodioxan-2-yl)imidazolinium bromide
• Formula: C11 H13 Br N2 O2
• Calculated formula: C11 H13 Br N2 O2
• SMILES: [Br-].O1c2ccccc2OC[C@@H]1C1=[NH+]CCN1
• Title of publication: Absolute configuration of 2-(1,4-benzodioxan-2-yl)imidazolinium bromide
• Authors of publication: Brunel, Serge; Maurel, Jean Louis; Ribet, Jean Paul; Monconduit, Laure; Tillard, Monique; Belin, Claude
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 441 - 443
• a: 8.817 ± 0.002 Å
• b: 9.872 ± 0.002 Å
• c: 13.672 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1190 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.08
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes