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Information card for entry 4021950
Preview
| Coordinates | 4021950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H21 Br O5 |
|---|---|
| Calculated formula | C17 H21 Br O5 |
| SMILES | Brc1ccc(cc1)C(=O)OC[C@H]1CO[C@@]2(O[C@H](CCC2)C)[C@H]1O |
| Title of publication | Comprehensive Study of Okaspirodiol: Characterization, Total Synthesis, and Biosynthesis of a New Metabolite from Streptomyces |
| Authors of publication | Tobias Bender; Tim Schuhmann; Jörg Magull; Stephanie Grond; Paultheo von Zezschwitz |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 7125 - 7132 |
| a | 7.4919 ± 0.0003 Å |
| b | 9.0192 ± 0.0003 Å |
| c | 49.8755 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3370.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0644 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4021950.cif |
| 178397 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/19. |
4021950.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4021950.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021950.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021950.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021950.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021950.cif |
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Users of the data should acknowledge the original authors of the
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