Information card for entry 2006854

Structure parameters

• Chemical name: 1,2-dimethoxy-4-nitrobenzene.
• Formula: C8 H9 N O4
• Calculated formula: C8 H9 N O4
• SMILES: O=N(=O)c1cc(OC)c(OC)cc1
• Title of publication: Substituted Methoxybenzene Derivatives: C~8~H~9~NO~4~, C~9~H~11~NO~5~ and C~13~H~18~O~4~
• Authors of publication: Hoong-Kun Fun; Kandasamy Chinnakali; Kandasamy Sivakumar; Teng-Wah Sam; Siew-Eng How
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1859 - 1862
• a: 10.381 ± 0.001 Å
• b: 12.556 ± 0.001 Å
• c: 6.883 ± 0.001 Å
• α: 90°
• β: 102.07 ± 0.01°
• γ: 90°
• Cell volume: 877.32 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0842
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections: 0.1404
• Weighted residual factors for significantly intense reflections: 0.1219
• Goodness-of-fit parameter for all reflections: 0.957
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No