Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102449
Preview
| Coordinates | 8102449.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 2-[(diisopropylcarbamoyl)methoxy]-N-benzyl-4-methylbenzamide |
|---|---|
| Formula | C23 H30 N2 O3 |
| Calculated formula | C23 H30 N2 O3 |
| SMILES | O=C(NCc1ccccc1)c1ccc(cc1OCC(=O)N(C(C)C)C(C)C)C |
| Title of publication | Crystal structure of 2-[(diisopropylcarbamoyl)methoxy]-N-benzyl-4-methylbenzamide, C23H30N2O3 |
| Authors of publication | Tian-Pin Shu; Su-Zhen Chen; Dong-Guo Xia |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 3 |
| Pages of publication | 485 |
| a | 9.54 ± 0.004 Å |
| b | 10.913 ± 0.005 Å |
| c | 12.039 ± 0.005 Å |
| α | 116.285 ± 0.005° |
| β | 105.502 ± 0.005° |
| γ | 90.731 ± 0.005° |
| Cell volume | 1070.4 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1047 |
| Residual factor for significantly intense reflections | 0.0859 |
| Weighted residual factors for significantly intense reflections | 0.2703 |
| Weighted residual factors for all reflections included in the refinement | 0.2378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102449.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102449.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102449.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102449.cif |
| 13188 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102449 via cif-deposit CGI script. |
8102449.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.