Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1508545
Preview
| Coordinates | 1508545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | HOArpyNO2 |
|---|---|
| Formula | C19 H24 N2 O3 |
| Calculated formula | C19 H24 N2 O3 |
| SMILES | c1(c(cc(cc1c1cc(ccn1)N(=O)=O)C(C)(C)C)C(C)(C)C)O |
| Title of publication | Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. |
| Authors of publication | Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2012 |
| Journal volume | 116 |
| Journal issue | 50 |
| Pages of publication | 12249 - 12259 |
| a | 6.043 ± 0.0017 Å |
| b | 10.138 ± 0.003 Å |
| c | 15.059 ± 0.005 Å |
| α | 79.706 ± 0.005° |
| β | 81.949 ± 0.006° |
| γ | 76.489 ± 0.005° |
| Cell volume | 877.9 ± 0.5 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 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 | 0.0965 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.1589 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.208 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
1508545.cif |
| 176729 | 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 1. |
1508545.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508545.cif |
| 72046 | 2013-01-21 | cif/ Adding structures of 1508540, 1508541, 1508542, 1508543, 1508544, 1508545 via cif-deposit CGI script. |
1508545.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.