Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7200410
Preview
| Coordinates | 7200410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H43 Br N2 O4 |
|---|---|
| Calculated formula | C41 H43 Br N2 O4 |
| SMILES | Brc1c(C(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(NC(=O)C23CC4CC(CC(C2)C4)C3)cc1.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 | 11.8909 ± 0.0011 Å |
| b | 10.2401 ± 0.0009 Å |
| c | 28.515 ± 0.003 Å |
| α | 90° |
| β | 92.568 ± 0.002° |
| γ | 90° |
| Cell volume | 3468.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| 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. |
7200410.cif |
| 180335 | 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 7/20/04. |
7200410.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200410.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200410.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200410.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.