Information card for entry 4025499

Structure parameters

• Formula: C18 H23 N3 O6
• Calculated formula: C18 H23 N3 O6
• SMILES: O(C(=O)N1N(C(=NC1(C(=O)O)C(C)C)c1ccccc1)C(=O)OCC)CC
• Title of publication: Synthesis of 1,2,4-Triazolines and Triazoles Utilizing Oxazolones
• Authors of publication: Rahman Shah Zaib Saleem; Jetze J. Tepe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4330 - 4332
• a: 8.564 ± 0.0001 Å
• b: 11.1587 ± 0.0001 Å
• c: 20.5325 ± 0.0003 Å
• α: 90°
• β: 97.09 ± 0.001°
• γ: 90°
• Cell volume: 1947.15 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No