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Information card for entry 4027881
Preview
Coordinates | 4027881.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H23 N3 O6 S |
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Calculated formula | C23 H23 N3 O6 S |
SMILES | S=C1O[C@@](n2nc3c(n2)cccc3)([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2OCc2ccccc2)(C)C)CO1 |
Title of publication | Synthesis of Glycoconjugate Benzothiazoles via Cleavage of Benzotriazole Ring |
Authors of publication | Dhananjay Kumar; Amrita Mishra; Bhuwan B. Mishra; Subrato Bhattacharya; Vinod K. Tiwari |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 899 - 909 |
a | 6.604 ± 0.005 Å |
b | 15.955 ± 0.005 Å |
c | 22.405 ± 0.005 Å |
α | 90 ± 0.005° |
β | 90 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 2361 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 2 21 21 |
Hall space group symbol | P 2bc 2 |
Residual factor for all reflections | 0.1595 |
Residual factor for significantly intense reflections | 0.0767 |
Weighted residual factors for significantly intense reflections | 0.1703 |
Weighted residual factors for all reflections included in the refinement | 0.2182 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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