Information card for entry 2234888

Structure parameters

• Chemical name: <i>rac</i>-Methyl 2-(2-formyl-4-nitrophenoxy)hexanoate
• Formula: C14 H17 N O6
• Calculated formula: C14 H17 N O6
• SMILES: N(=O)(=O)c1ccc(OC(C(=O)OC)CCCC)c(c1)C=O
• Title of publication: <i>rac</i>-Methyl 2-(2-formyl-4-nitrophenoxy)hexanoate
• Authors of publication: Song, Jun-Song; Wang, De-Cai; He, Xue-Jun; Qiu, Jiang-Kai; Ou-yang, Ping-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1395
• a: 14.918 ± 0.003 Å
• b: 4.922 ± 0.001 Å
• c: 20.928 ± 0.004 Å
• α: 90°
• β: 103.26 ± 0.03°
• γ: 90°
• Cell volume: 1495.7 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1753
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes