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Information card for entry 8101703
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| Coordinates | 8101703.cif |
|---|
| Chemical name | ethyl (3aR,4R,5R,6R,7aR)-4,5-diacetoxy-6-acetoxymethyl- 2-oxy-3a,5,6,7a-tetrahydro-4H-pyrano[3,2-d]isoxazole-3-carboxylate |
|---|---|
| Formula | C16 H21 N O11 |
| Calculated formula | C16 H21 N O11 |
| SMILES | [C@H]12[C@@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](COC(=O)C)O2)C(=N(=O)O1)C(=O)OCC |
| Title of publication | Crystal structure of ethyl (3aR,4R,5R,6R,7aR)-4,5-diacetoxy-6-acetoxymethyl- 2-oxy-3a,5,6,7a-tetrahydro-4H-pyrano[3,2-d]isoxazole-3-carboxylate, C~16~H~21~NO~11~ |
| Authors of publication | K. Peters; E.-M. Peters; B. G. Kim; T. Linker |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 21 - 22 |
| a | 8.181 ± 0.001 Å |
| b | 11.604 ± 0.002 Å |
| c | 10.193 ± 0.001 Å |
| α | 90° |
| β | 101.59 ± 0.01° |
| γ | 90° |
| Cell volume | 947.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.1721 |
| Weighted residual factors for all reflections included in the refinement | 0.177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101703.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101703.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101703.cif |
| 12442 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101703 via cif-deposit CGI script. |
8101703.cif |
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