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Information card for entry 4035472
Preview
Coordinates | 4035472.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H15 N3 O4 |
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Calculated formula | C14 H15 N3 O4 |
SMILES | O1[C@H]2[C@H](n3nnc(c4ccccc4)c3)CC(O)(O)[C@@H]1OC2 |
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 | 6.2149 ± 0.0017 Å |
b | 5.5203 ± 0.0015 Å |
c | 19.393 ± 0.005 Å |
α | 90° |
β | 93.525 ± 0.004° |
γ | 90° |
Cell volume | 664.1 ± 0.3 Å3 |
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 | 0.0548 |
Residual factor for significantly intense reflections | 0.0417 |
Weighted residual factors for significantly intense reflections | 0.0892 |
Weighted residual factors for all reflections included in the refinement | 0.0951 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4035472.html
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