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Information card for entry 1506496
Preview
| Coordinates | 1506496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | compound 3b |
|---|---|
| Chemical name | 11,23-dimethyl-4,6,16,18-tetranitro-2,8,14,20-tetraoxacalix[4]arene |
| Formula | C26 H16 N4 O12 |
| Calculated formula | C26 H16 N4 O12 |
| SMILES | c12c(cc(c(c1)Oc1cc(cc(c1)C)Oc1c(cc(c(c1)Oc1cc(cc(c1)O2)C)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | Synthesis of functionalized oxacalix[4]arenes. |
| Authors of publication | Katz, Jeffrey L.; Feldman, Michael B.; Conry, Rebecca R. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 91 - 94 |
| a | 12.3501 ± 0.0014 Å |
| b | 18.786 ± 0.002 Å |
| c | 10.827 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2512 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1187 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.1702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1506496.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. |
1506496.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 {}' |
1506496.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506496.cif |
| 50366 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506496, 1506497 via cif-deposit CGI script. |
1506496.cif |
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Users of the data should acknowledge the original authors of the
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