Information card for entry 4510090

Structure parameters

• Formula: C15 H19 N3 O4
• Calculated formula: C15 H19 N3 O4
• SMILES: O=C1NC(=NC1(C(C)C)C)c1ncc(cc1C(=O)O)COC
• Title of publication: Imazamox: A Quest for Polymorphic Modifications of a Chiral and Racemic Herbicide
• Authors of publication: Braga, Dario; Chelazzi, Laura; Grepioni, Fabrizia; Nanna, Saverio; Rubini, Katia; Curzi, Marco; Giaffreda, Stefano; Saxell, Heidi E.; Bratz, Matthias; Chiodo, Tiziana
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1430
• a: 7.2754 ± 0.0011 Å
• b: 16.048 ± 0.003 Å
• c: 25.129 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2934 ± 0.8 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No