Information card for entry 2015981

Structure parameters

• Chemical name: 5-nitroso-1,3-dioxan-5-yl 4-chlorobenzoate
• Formula: C11 H11 N O5
• Calculated formula: C11 H11 N O5
• SMILES: C1OCC(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: 9.3969 ± 0.0005 Å
• b: 9.4328 ± 0.0005 Å
• c: 12.2133 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1082.58 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes