Information card for entry 2236204

Structure parameters

• Chemical name: 4-Hydroxybenzamide 1,4-dioxane hemisolvate
• Formula: C9 H11 N O3
• Calculated formula: C9 H11 N O3
• SMILES: O1CCOCC1.NC(=O)c1ccc(cc1)O
• Title of publication: 4-Hydroxybenzamide 1,4-dioxane hemisolvate
• Authors of publication: Tothadi, Srinu; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2661
• a: 5.4062 ± 0.0015 Å
• b: 14.53 ± 0.003 Å
• c: 12.027 ± 0.002 Å
• α: 90°
• β: 113.117 ± 0.01°
• γ: 90°
• Cell volume: 868.9 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes