Information card for entry 2015980

Structure parameters

• Chemical name: 2,2-Dimethyl-5-nitroso-1,3-dioxan-5-yl 4-chlorobenzoate
• Formula: C13 H14 Cl N O5
• Calculated formula: C13 H14 Cl N O5
• SMILES: C1(C)(C)OCC(CO1)(N=O)OC(=O)c1ccc(cc1)Cl
• 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: 21.716 ± 0.003 Å
• b: 6.195 ± 0.0008 Å
• c: 20.398 ± 0.002 Å
• α: 90°
• β: 96.927 ± 0.002°
• γ: 90°
• Cell volume: 2724.1 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes