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Information card for entry 2213449
Preview
Coordinates | 2213449.cif |
---|---|
Structure factors | 2213449.hkl |
Original IUCr paper | HTML |
Common name | [(2<i>S</i>,4a<i>R</i>,7<i>R</i>,7a<i>R</i>)-7-azido-7-methyl-2- phenyldihydro-4<i>H</i>-furo[3,2-<i>d</i>][1,3]dioxin-6(4a<i>H</i>)-one] |
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Chemical name | 2-Azido-(<i>R</i>)-3,5-<i>O</i>-benzylidene-2-deoxy-2-<i>C</i>-methyl-D-xylono- 1,4-lactone |
Formula | C13 H13 N3 O4 |
Calculated formula | C13 H13 N3 O4 |
SMILES | [C@]1([C@H]2[C@@H](OC1=O)CO[C@H](O2)c1ccccc1)(N=N#N)C |
Title of publication | 2-Azido-(<i>R</i>)-3,5-<i>O</i>-benzylidene-2-deoxy-2-<i>C</i>-methyl-D-xylono-1,4-lactone [(2<i>S</i>,4a<i>R</i>,7<i>R</i>,7a<i>R</i>)-7-azido-7-methyl-2-phenyldihydro-4<i>H</i>-furo[3,2-<i>d</i>][1,3]dioxin-6(4a<i>H</i>)-one] |
Authors of publication | Hotchkiss, David J.; Jenkinson, Sarah F.; Booth, Kathrine V.; Fleet, George J. W.; Watkin, David J. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 5 |
Pages of publication | o2168 - o2170 |
a | 9.7507 ± 0.0002 Å |
b | 10.4263 ± 0.0002 Å |
c | 26.409 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2684.84 ± 0.09 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0654 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for all reflections | 0.1193 |
Weighted residual factors for significantly intense reflections | 0.0991 |
Weighted residual factors for all reflections included in the refinement | 0.1193 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.8647 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2213449.html
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