Information card for entry 7207654

Structure parameters

• Common name: pentobarbital, nembutal
• Chemical name: 5-ethyl,5-(1-methylbutyl)barbituric acid
• Formula: C11 H18 N2 O3
• Calculated formula: C11 H18 N2 O3
• SMILES: N1C(=O)NC(=O)C(C1=O)(CC)C(C)CCC
• Title of publication: Supramolecular constructs and thermodynamic stability of four polymorphs and a co-crystal of pentobarbital (nembutal)
• Authors of publication: Rossi, Denise; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2494
• a: 16.7545 ± 0.0015 Å
• b: 9.866 ± 0.0008 Å
• c: 7.1799 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1186.84 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No