Information card for entry 4035471

Structure parameters

• Formula: C14 H13 N3 O3
• Calculated formula: C14 H13 N3 O3
• SMILES: O1[C@H]2OC[C@@H]1[C@@H](n1nnc(c1)c1ccccc1)CC2=O
• Title of publication: Synthesis of Triazole Derivatives of Levoglucosenone As Promising Anticancer Agents: Effective Exploration of the Chemical Space through retro-aza-Michael//aza-Michael Isomerizations.
• Authors of publication: Tsai, Yi-Hsuan; Borini Etichetti, Carla M.; Di Benedetto, Carolina; Girardini, Javier E.; Martins, Felipe Terra; Spanevello, Rolando A.; Suárez, Alejandra G; Sarotti, Ariel M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3516 - 3528
• a: 9.3777 ± 0.0009 Å
• b: 10.5101 ± 0.0012 Å
• c: 13.0183 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1283.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No