Information card for entry 2218651

Structure parameters

• Chemical name: 2-Methyl-7-nitro-2,3-dihydro-1-benzofuran
• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: N(=O)(=O)c1cccc2CC(Oc12)C
• Title of publication: 2-Methyl-7-nitro-2,3-dihydro-1-benzofuran
• Authors of publication: Feng, Mei-Li; Li, Yu-Feng; Liu, Shan; Yang, Hai-Yu; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1281
• a: 8.425 ± 0.0017 Å
• b: 7.226 ± 0.0014 Å
• c: 28.295 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1722.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes