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Information card for entry 4025947
Preview
| Coordinates | 4025947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H91 N2 O13 S2 |
|---|---|
| Calculated formula | C70 H91 N2 O13 S2 |
| SMILES | S(=O)(C)C.Oc1c2cc(cc1Cc1c(OCC(=O)N[C@H](C(=O)O)Cc3ccccc3)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)N[C@H](C(=O)O)Cc3ccccc3)c(cc(c1)C(C)(C)C)C2)C(C)(C)C.O=S(C)C.O |
| Title of publication | 1,3-Diamido-calix[4]arene Conjugates of Amino Acids: Recognition of ‒COOH Side Chain Present in Amino Acids, Peptides, and Proteins by Experimental and Computational Studies |
| Authors of publication | Acharya, Amitabha; Ramanujam, Balaji; Chinta, Jugun Prakash; Rao, Chebrolu P. |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 127 - 137 |
| a | 12.4869 ± 0.0006 Å |
| b | 21.3283 ± 0.0011 Å |
| c | 13.0729 ± 0.0007 Å |
| α | 90° |
| β | 107.35 ± 0.001° |
| γ | 90° |
| Cell volume | 3323.2 ± 0.3 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219285 (current) | 2019-10-11 | cif/4/02/ Updated bibliographic information in entries 4025945-4025947, 4029473. |
4025947.cif |
| 178438 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025947.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 {}' |
4025947.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025947.cif |
| 37356 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025947 via cif-deposit CGI script. |
4025947.cif |
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Users of the data should acknowledge the original authors of the
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