Information card for entry 7239388

Structure parameters

• Chemical name: 2-(4-chlorophenyl)pyrrolo[3,2-d][1,3]oxazin-4(5H)-one x methanol
• Formula: C13 H11 Cl N2 O3
• Calculated formula: C13 H11 Cl N2 O3
• Title of publication: Synthesis, structural properties, and pharmacological evaluation of 2-(acylamino)thiophene-3-carboxamides and analogues thereof
• Authors of publication: Mugnaini, Claudia; Pedani, Valentina; Giunta, Daniela; Sechi, Barbara; Solinas, Maurizio; Casti, Alberto; Castelli, Maria Paola; Giorgi, Gianluca; Corelli, Federico
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1782
• a: 14.3353 ± 0.0018 Å
• b: 3.7996 ± 0.0005 Å
• c: 22.573 ± 0.004 Å
• α: 90°
• β: 99.223 ± 0.014°
• γ: 90°
• Cell volume: 1213.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3125
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0287
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.591
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No