Information card for entry 2209016

Structure parameters

• Chemical name: 4-allyl-2-methoxy-5-nitrophenylacetate
• Formula: C12 H13 N O5
• Calculated formula: C12 H13 N O5
• SMILES: O=N(=O)c1c(cc(OC)c(OC(=O)C)c1)CC=C
• Title of publication: 4-Allyl-2-methoxy-5-nitrophenyl acetate
• Authors of publication: Carrasco-Altamirano, Hector; Espinoza-Catalán, Luis; Gallardo-Araya, Claudio; Cardona-Villada, Wilson; Ibañez, Andres; Alvarez-Thon, Luis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1782 - o1784
• a: 10.209 ± 0.002 Å
• b: 15.651 ± 0.003 Å
• c: 7.892 ± 0.0017 Å
• α: 90°
• β: 104.822 ± 0.004°
• γ: 90°
• Cell volume: 1219 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes