Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501728
Preview
| Coordinates | 1501728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-chloro-2,4,6-tris(tert-butyl)acetanilide |
|---|---|
| Chemical name | N-chloro-N-(2,4,6-tris-(tert-butyl)phenylacetamide |
| Formula | C20 H32 Cl N O |
| Calculated formula | C20 H32 Cl N O |
| SMILES | CC(=O)N(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)Cl |
| Title of publication | Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. |
| Authors of publication | Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 26 |
| Pages of publication | 7834 - 7848 |
| a | 6.1089 ± 0.0007 Å |
| b | 9.7134 ± 0.0011 Å |
| c | 34.042 ± 0.004 Å |
| α | 90° |
| β | 91.716 ± 0.002° |
| γ | 90° |
| Cell volume | 2019.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.2025 |
| Weighted residual factors for all reflections included in the refinement | 0.2179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1501728.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1501728.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501728.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501728.cif |
| 35077 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501728 via cif-deposit CGI script. |
1501728.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.