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Information card for entry 1505305
Preview
| Coordinates | 1505305.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H12 O4 |
|---|---|
| Calculated formula | C9 H12 O4 |
| SMILES | O1[C@H](C)OC[C@H]2OCC(=O)C=C[C@H]12 |
| Title of publication | Synthesis of the fused polyether core of hemibrevetoxin B by two-directional ring-closing metathesis. |
| Authors of publication | Clark, J. Stephen; Grainger, Damian M.; Ehkirch, Alexandra A.-C.; Blake, Alexander J.; Wilson, Claire |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1033 - 1036 |
| a | 6.5707 ± 0.0006 Å |
| b | 8.7506 ± 0.0008 Å |
| c | 15.3161 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 880.64 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505305.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505305.cif |
| 176729 | 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 1. |
1505305.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505305.cif |
| 45501 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505305, 1505306, 1505307, 1505308 via cif-deposit CGI script. |
1505305.cif |
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Users of the data should acknowledge the original authors of the
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