Information card for entry 2015979

Structure parameters

• Chemical name: 2,2-Dimethyl-5-nitroso-1,3-dioxan-5-yl benzoate
• Formula: C13 H15 N O5
• Calculated formula: C13 H15 N O5
• SMILES: C1(C)(C)OCC(CO1)(N=O)OC(=O)c1ccccc1
• Title of publication: 2,2-Dimethyl-5-nitroso-1,3-dioxan-5-yl benzoate, 2,2-dimethyl-5-nitroso-1,3-dioxan-5-yl 4-chlorobenzoate and 5-nitroso-1,3-dioxan-5-yl 4-chlorobenzoate
• Authors of publication: Calvet, Géraldine; Blanchard, Nicolas; Kouklovsky, Cyrille; Guillot, Régis
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o365 - o368
• a: 6.2809 ± 0.0005 Å
• b: 21.9393 ± 0.0019 Å
• c: 9.6452 ± 0.0009 Å
• α: 90°
• β: 100.495 ± 0.002°
• γ: 90°
• Cell volume: 1306.9 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes