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Information card for entry 4029473
Preview
| Coordinates | 4029473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H82 N2 O10.5 |
|---|---|
| Calculated formula | C68 H82 N2 O10.5 |
| SMILES | Oc1c2cc(C(C)(C)C)cc1Cc1c(OCC(=O)N[C@@H](C(=O)OC)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)OC)Cc3ccccc3)c(cc(c1)C(C)(C)C)C2.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 | 14.4663 ± 0.0004 Å |
| b | 26.1325 ± 0.0007 Å |
| c | 17.0631 ± 0.0005 Å |
| α | 90° |
| β | 96.133 ± 0.003° |
| γ | 90° |
| Cell volume | 6413.6 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1458 |
| Residual factor for significantly intense reflections | 0.0863 |
| Weighted residual factors for significantly intense reflections | 0.1492 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4025946 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219286 (current) | 2019-10-11 | cif/4/02/ Marked entry 4029473 as a duplicate of entry 4025946. |
4029473.cif |
| 219285 | 2019-10-11 | cif/4/02/ Updated bibliographic information in entries 4025945-4025947, 4029473. |
4029473.cif |
| 178473 | 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 4/02/94. |
4029473.cif |
| 169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4029473.cif |
| 114233 | 2014-05-23 | cif/ Adding structures of 4029473 via cif-deposit CGI script. |
4029473.cif |
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