Information card for entry 7203555

Structure parameters

• Common name: 2-amino-4-ethylphenol
• Chemical name: 2-amino-4-ethylphenol
• Formula: C8 H11 N O
• Calculated formula: C8 H11 N O
• SMILES: Oc1c(cc(cc1)CC)N
• Title of publication: Crystal structure prediction with the supramolecular synthon approach: Experimental structures of 2-amino-4-ethylphenol and 3-amino-2-naphthol and comparison with prediction
• Authors of publication: Dey, Archan; Pati, Narendra Nath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 751
• a: 14.806 ± 0.013 Å
• b: 7.155 ± 0.006 Å
• c: 7.82 ± 0.007 Å
• α: 90°
• β: 94.861 ± 0.014°
• γ: 90°
• Cell volume: 825.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1872
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No