Information card for entry 7108480

Structure parameters

• Common name: fenobam monohydrate
• Formula: C11 H13 Cl N4 O3
• Calculated formula: C11 H13 Cl N4 O3
• SMILES: Clc1cccc(NC(=O)/N=C/2NC(=O)CN2C)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: 7.7579 ± 0.0016 Å
• b: 8.6433 ± 0.0016 Å
• c: 10.536 ± 0.002 Å
• α: 92.62 ± 0.016°
• β: 92.898 ± 0.017°
• γ: 114.618 ± 0.019°
• Cell volume: 639.7 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0644
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No