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Information card for entry 7216904
Preview
| Coordinates | 7216904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cis-7,7-ethylenedioxospiro[5,5]undecan-3-en-1-yl p-nitrobenzoate |
|---|---|
| Formula | C20 H23 N O6 |
| Calculated formula | C20 H23 N O6 |
| SMILES | O1CCOC21CCCC[C@]12CC=CC[C@H]1OC(=O)c1ccc(N(=O)=O)cc1.O1CCOC21CCCC[C@@]12CC=CC[C@@H]1OC(=O)c1ccc(N(=O)=O)cc1 |
| Title of publication | Synthesis of α-hydroxy and α-oxospiranes through ruthenium(II)-catalyzed ring-closing metathesis |
| Authors of publication | Aburel, Pompiliu S.; Rømming, Christian; Ma, Kuangbiao; Undheim, Kjell |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 12 |
| Pages of publication | 1458 |
| a | 6.856 ± 0.0007 Å |
| b | 12.8358 ± 0.0014 Å |
| c | 20.535 ± 0.002 Å |
| α | 90° |
| β | 96.055 ± 0.004° |
| γ | 90° |
| Cell volume | 1797 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216904.cif |
| 180500 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69. |
7216904.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
7216904.cif |
| 118551 | 2014-06-30 | cif/ Adding structures of 7216902, 7216903, 7216904, 7216905 via cif-deposit CGI script. |
7216904.cif |
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Users of the data should acknowledge the original authors of the
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