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Information card for entry 4025945
Preview
| Coordinates | 4025945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H25 N O4 |
|---|---|
| Calculated formula | C21 H25 N O4 |
| SMILES | O(c1ccc(cc1)C(C)(C)C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)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 | 7.594 ± 0.003 Å |
| b | 9.67 ± 0.003 Å |
| c | 27.818 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2042.8 ± 1.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1472 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.727 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025945.cif |
| 219285 | 2019-10-11 | cif/4/02/ Updated bibliographic information in entries 4025945-4025947, 4029473. |
4025945.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. |
4025945.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025945.cif |
| 37354 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025945 via cif-deposit CGI script. |
4025945.cif |
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Users of the data should acknowledge the original authors of the
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