Information card for entry 7207653

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: O=C1NC(=O)C(C(=O)N1)(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: 11.7361 ± 0.0006 Å
• b: 11.1568 ± 0.0009 Å
• c: 10.1886 ± 0.0006 Å
• α: 90°
• β: 110.205 ± 0.006°
• γ: 90°
• Cell volume: 1251.97 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No