Information card for entry 2300270

Structure parameters

• Chemical name: 2-amino-4,5-dimethoxyacetophenone
• Formula: C10 H13 N O3
• Calculated formula: C10 H13 N O3
• SMILES: COc1cc(C(=O)C)c(cc1OC)N
• Title of publication: <i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data
• Authors of publication: Pagola, Silvina; Stephens, Peter W.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 370 - 376
• a: 13.00247 ± 0.00008 Å
• b: 6.86966 ± 0.00004 Å
• c: 11.51889 ± 0.00005 Å
• α: 90°
• β: 108.329 ± 0.0003°
• γ: 90°
• Cell volume: 976.695 ± 0.009 ų
• Cell temperature: 298 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
• RFsqd: 0.09996
• Residual factor R(I) for significantly intense reflections: 0.0838
• Goodness-of-fit parameter for all reflections: 1.7
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.1499 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No