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Information card for entry 1506497
Preview
| Coordinates | 1506497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound 3e |
|---|---|
| Chemical name | 26,28-dihydroxy-4,6,16,18-tetranitro-2,8,14,20-tetraoxacalix[4]arene |
| Formula | C28 H18 N6 O14 |
| Calculated formula | C28 H18 N6 O14 |
| SMILES | c12c(cc(c(c1)Oc1c(c(ccc1)Oc1c(cc(c(c1)Oc1cccc(c1O)O2)N(=O)=O)N(=O)=O)O)N(=O)=O)N(=O)=O.C(#N)C.C(#N)C |
| 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 | 17.22 ± 0.002 Å |
| b | 8.4231 ± 0.001 Å |
| c | 21.729 ± 0.003 Å |
| α | 90° |
| β | 110.017 ± 0.002° |
| γ | 90° |
| Cell volume | 2961.3 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0825 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1506497.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 {}' |
1506497.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506497.cif |
| 50366 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506496, 1506497 via cif-deposit CGI script. |
1506497.cif |
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