Information card for entry 1514132

Structure parameters

• Common name: phenobarbital dioxane monosolvate
• Formula: C16 H20 N2 O5
• Calculated formula: C16 H20 N2 O5
• SMILES: O1CCOCC1.CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
• Title of publication: New solvates of an old drug compound (phenobarbital): structure and stability.
• Authors of publication: Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 12
• Pages of publication: 3267 - 3280
• a: 17.639 ± 0.002 Å
• b: 10.4165 ± 0.0008 Å
• c: 18.374 ± 0.002 Å
• α: 90°
• β: 108.281 ± 0.009°
• γ: 90°
• Cell volume: 3205.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0758
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No