Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7200408
Preview
| Coordinates | 7200408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C50 H43 Br N2 O4 |
|---|---|
| Calculated formula | C50 H43 Br N2 O4 |
| SMILES | Brc1c(cc(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC)C |
| Title of publication | Intramolecular six-membered N–H⋯Br and N–H⋯I hydrogen bonding in aromatic amides in the absence of competing interactions |
| Authors of publication | Zhu, Yuan-Yuan; Jiang, Long; Li, Zhan-Ting |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 235 |
| a | 10.0756 ± 0.0013 Å |
| b | 13.5573 ± 0.0017 Å |
| c | 16.036 ± 0.002 Å |
| α | 99.681 ± 0.003° |
| β | 95.973 ± 0.002° |
| γ | 99.563 ± 0.002° |
| Cell volume | 2109.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1139 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.868 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7200408.cif |
| 202017 | 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. |
7200408.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7200408.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200408.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200408.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200408.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.