Information card for entry 1559475

Structure parameters

• Formula: C11 H13 N O3
• Calculated formula: C11 H13 N O3
• SMILES: c1(C2=NC(CO2)(CO)CO)ccccc1
• Title of publication: 4,4-Bis(hydroxymethyl)-2-phenyl-2-oxazoline
• Authors of publication: Hajib, Sara; Boukhssas, Salaheddine; Aouine, Younas; Alami, Anouar; Faraj, Hassane; Zouihri, Hafid; El Bali, Brahim; Lachkar, Mohammed
• Journal of publication: Molbank
• Year of publication: 2020
• Journal volume: 2020
• Journal issue: 4
• Pages of publication: M1163
• a: 15.8302 ± 0.0005 Å
• b: 10.138 ± 0.0003 Å
• c: 14.2916 ± 0.0007 Å
• α: 90°
• β: 114.267 ± 0.001°
• γ: 90°
• Cell volume: 2090.95 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes