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Information card for entry 4113664
Preview
| Coordinates | 4113664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H37 N4 O6 P3 |
|---|---|
| Calculated formula | C32 H37 N4 O6 P3 |
| SMILES | C1COCCOCCOCCOP2(=NP(=NP(c3ccccc3)(c3ccccc3)=N2)(Nc2ccccc2)O1)Oc1ccccc1 |
| Title of publication | Anomalous NMR Behavior of Meso Compounds with Remote Stereogenic Centers on Addition of Chiral Shift Reagent or Chiral Solvating Agent |
| Authors of publication | Serap Beşli; Simon J. Coles; David B. Davies; Robert J. Eaton; Michael B. Hursthouse; Adem Kiliç; Robert A. Shaw; Gönül Yenilmez Çiftçi; Serkan Yeşilot |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 4943 - 4950 |
| a | 25.528 ± 0.005 Å |
| b | 14.911 ± 0.003 Å |
| c | 17.257 ± 0.004 Å |
| α | 90° |
| β | 96.39 ± 0.03° |
| γ | 90° |
| Cell volume | 6528 ± 2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0971 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.1937 |
| Weighted residual factors for all reflections included in the refinement | 0.2136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113664.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4113664.cif |
| 178907 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36. |
4113664.cif |
| 130895 | 2015-02-04 | cif/ (robertas@burundukas) Corrected (glued) the values which were split with whitespace characters. No more messages about '_atom_site_aniso_' from the 'cif_validate' cod-tools validator. codsql 'select codid, message from validation \ where message like "%_atom_site_aniso_U%"' \ | perl -ne '/"([-()]|\(\d+\))"/ and print' \ | awk '{print $1}' \ | uniq \ | codid2file \ | xargs perl -0777 -i -ne \ 's/^loop_\s*_atom_site_aniso_.*?^loop_\b/ \ $target = $&, $target =~ \ s!(?:(-)\s*)?(\d*\.)(\d*)\s*(\d*)\s*([(])\s*(\d+)\s*([)])! \ $1.$2.$3.$4.$5.$6.$7 !eimsg, \ $target /eims, print' |
4113664.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113664.cif |
| 66930 | 2012-09-17 | cif/ Adding structures of 4113664 via cif-deposit CGI script. |
4113664.cif |
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Users of the data should acknowledge the original authors of the
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