Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7200396
Preview
| Coordinates | 7200396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C24 H38 N4 O8 S2 |
|---|---|
| Calculated formula | C24 H38 N4 O8 S2 |
| SMILES | S1C[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)C2(C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)OC)CS1)CCC2 |
| Title of publication | Solvent-induced dynamic single-crystal-to-single-crystal transformation of a synthetic peptide-based cyclic compound |
| Authors of publication | Guha, Samit; Drew, Michael G. B.; Banerjee, Arindam |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 756 |
| a | 24.866 ± 0.005 Å |
| b | 5.1362 ± 0.0008 Å |
| c | 24.893 ± 0.005 Å |
| α | 90° |
| β | 111.12 ± 0.02° |
| γ | 90° |
| Cell volume | 2965.7 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.1186 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7200396.cif |
| 180334 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/03. |
7200396.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200396.cif |
| 57020 | 2012-05-16 | smi/5 and cif/7 Adding a few SMILES of subdir 5 Also manually adjusting some "suboptimals" CIF files. |
7200396.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200396.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200396.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.