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Information card for entry 1505981
Preview
| Coordinates | 1505981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 Cl N O3 |
|---|---|
| Calculated formula | C17 H20 Cl N O3 |
| SMILES | ClC1=CCCCC21N(CCO)CCc1c2cc2OCOc2c1 |
| Title of publication | New protocols for the assembly of the tetracyclic framework associated with the aromatic erythrina alkaloids. |
| Authors of publication | Stanislawski, Pauline C.; Willis, Anthony C.; Banwell, Martin G. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 10 |
| Pages of publication | 2143 - 2146 |
| a | 7.4101 ± 0.0002 Å |
| b | 10.279 ± 0.0002 Å |
| c | 10.2887 ± 0.0003 Å |
| α | 77.3182 ± 0.0016° |
| β | 79.7927 ± 0.0016° |
| γ | 81.7076 ± 0.0016° |
| Cell volume | 747.91 ± 0.03 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for all reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections included in the refinement | 0.0381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
1505981.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1505981.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1505981.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505981.cif |
| 47900 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505981 via cif-deposit CGI script. |
1505981.cif |
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Users of the data should acknowledge the original authors of the
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