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Information card for entry 4506949
Preview
| Coordinates | 4506949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cyclic Thiazole peptide |
|---|---|
| Chemical name | Tricyclic Phethiazole peptide |
| Formula | C42 H35 Cl N6 O3 S3 |
| Calculated formula | C42 H35 Cl N6 O3 S3 |
| SMILES | s1c2nc(c1)C(=O)N[C@@H](Cc1ccccc1)c1scc(n1)C(=O)N[C@@H](Cc1ccccc1)c1scc(n1)C(=O)N[C@H]2Cc1ccccc1.Clc1ccccc1 |
| Title of publication | Thiazole–Carbonyl Interactions: A Case Study Using Phenylalanine Thiazole Cyclic Tripeptides |
| Authors of publication | Mali, Sachitanand M.; Schneider, Tobias F.; Bandyopadhyay, Anupam; Jadhav, Sandip V.; Werz, Daniel B.; Gopi, Hosahudya N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5643 |
| a | 12.3346 ± 0.0012 Å |
| b | 12.428 ± 0.0013 Å |
| c | 15.3231 ± 0.0016 Å |
| α | 76.445 ± 0.002° |
| β | 85.581 ± 0.002° |
| γ | 60.33 ± 0.002° |
| Cell volume | 1982 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Ambient diffracton pressure | 101.325 kPa |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506949.cif |
| 179605 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69. |
4506949.cif |
| 107638 | 2014-03-21 | cif/4 Fixing some wrong formula/Z values |
4506949.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506949.cif |
| 71901 | 2013-01-21 | cif/ Adding structures of 4506947, 4506948, 4506949, 4506950, 4506951 via cif-deposit CGI script. |
4506949.cif |
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Users of the data should acknowledge the original authors of the
structural data.