Information card for entry 4111836

Structure parameters

• Common name: 3A2MP
• Chemical name: 3-Amino-2-methylphenol
• Formula: C7 H9 N O
• Calculated formula: C7 H9 N O
• SMILES: Oc1c(c(N)ccc1)C
• Title of publication: Crystal Structure Prediction of Aminols: Advantages of a Supramolecular Synthon Approach with Experimental Structures
• Authors of publication: Archan Dey; Michael T. Kirchner; Venu R. Vangala; Gautam R. Desiraju; Raju Mondal; Judith A. K. Howard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10545 - 10559
• a: 6.6782 ± 0.0006 Å
• b: 8.1351 ± 0.0007 Å
• c: 11.9301 ± 0.001 Å
• α: 90°
• β: 101.661 ± 0.002°
• γ: 90°
• Cell volume: 634.76 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No