Information card for entry 4510091

Structure parameters

• Formula: C15 H19 N3 O4
• Calculated formula: C15 H19 N3 O4
• SMILES: COCc1cnc(c(c1)C(=O)O)C1=N[C@@](C(=O)N1)(C)C(C)C
• 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: 7.262 ± 0.002 Å
• b: 7.837 ± 0.001 Å
• c: 27.115 ± 0.002 Å
• α: 90°
• β: 96.43 ± 0.02°
• γ: 90°
• Cell volume: 1533.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No