Information card for entry 2014176

Structure parameters

• Chemical name: 1-chloro-3,6-dimethoxy-2,5-dimethylbenzene
• Formula: C10 H13 Cl O2
• Calculated formula: C10 H13 Cl O2
• SMILES: Clc1c(c(OC)cc(c1OC)C)C
• Title of publication: 1-Chloro-3,6-dimethoxy-2,5-dimethylbenzene and 1-chloro-3,6-dimethoxy-2,4-dimethylbenzene
• Authors of publication: Wiedenfeld, David J.; Nesterov, Vladimir N.; Minton, Mark A.; Montoya, Crystal L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o536 - o538
• a: 14.49 ± 0.003 Å
• b: 4.147 ± 0.0008 Å
• c: 16.848 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1012.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes