Information card for entry 7108481

Structure parameters

• Common name: fenobam hemihydrate
• Formula: C11 H12 Cl N4 O2.5
• Calculated formula: C11 H12 Cl N4 O2.5
• SMILES: Clc1cccc(NC(=O)/N=C2/N(CC(=O)N2)C)c1.O
• Title of publication: Polymorphism and tautomeric preference in fenobam and the utility of NLO response to detect polymorphic impurities
• Authors of publication: Sajesh P. Thomas; K. Nagarajan; T. N. Guru Row
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10559
• a: 9.8299 ± 0.0015 Å
• b: 11.4813 ± 0.0019 Å
• c: 11.6916 ± 0.0015 Å
• α: 105.93 ± 0.013°
• β: 97.779 ± 0.012°
• γ: 104.196 ± 0.013°
• Cell volume: 1200.7 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No