Information card for entry 4035473

Structure parameters

• Formula: C14 H15 N3 O3
• Calculated formula: C14 H15 N3 O3
• SMILES: O1[C@@H]2O[C@@H]([C@@H](n3nc(c4ccccc4)cn3)C[C@@H]2O)C1
• 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: 5.334 ± 0.0014 Å
• b: 28.191 ± 0.008 Å
• c: 13.242 ± 0.004 Å
• α: 90°
• β: 90.465 ± 0.004°
• γ: 90°
• Cell volume: 1991.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.128
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No