Information card for entry 1534114

Structure parameters

• Formula: C14 H17 N3 O4
• Calculated formula: C14 H17 N3 O4
• SMILES: O=C1NC(C(=NN1)C(=O)OCC)c1ccc(OCC)cc1
• Title of publication: Tuning the Annulation Reactivity of Vinyl Azides and Carbazates: A Divergent Synthesis of Aza-pyrimidinones and Imidazoles.
• Authors of publication: Shao, Jiaan; Liu, Xingyu; Shu, Ke; Tang, Pai; Luo, Jing; Chen, Wenteng; Yu, Yongping
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4502 - 4505
• a: 6.9191 ± 0.0002 Å
• b: 16.135 ± 0.0005 Å
• c: 14.3518 ± 0.0006 Å
• α: 90°
• β: 104.515 ± 0.003°
• γ: 90°
• Cell volume: 1551.09 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No