Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235044
Preview
| Coordinates | 2235044.cif |
|---|---|
| Structure factors | 2235044.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-{[(2-Hydroxy-3,5-dimethylbenzyl)(methyl)amino]methyl}-4,6-dimethylphenol |
|---|---|
| Formula | C19 H25 N O2 |
| Calculated formula | C19 H25 N O2 |
| SMILES | Oc1c(cc(cc1CN(Cc1c(c(cc(c1)C)C)O)C)C)C |
| Title of publication | 2-{[(2-Hydroxy-3,5-dimethylbenzyl)(methyl)amino]methyl}-4,6-dimethylphenol |
| Authors of publication | Veranitisagul, Chatchai; Wattanathana, Worawat; Kaewvilai, Attaphon; Duangthongyou, Tanwawan; Laobuthee, Apirat; Koonsaeng, Nattamon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1826 |
| a | 5.4598 ± 0.0004 Å |
| b | 12.3285 ± 0.0012 Å |
| c | 13.0441 ± 0.0013 Å |
| α | 95.412 ± 0.003° |
| β | 96.482 ± 0.002° |
| γ | 94.238 ± 0.002° |
| Cell volume | 865.33 ± 0.14 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1492 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235044.cif 2235044.hkl |
| 181272 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/50. |
2235044.cif 2235044.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235044.cif 2235044.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235044.cif 2235044.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235044.cif 2235044.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235044.cif 2235044.hkl |
| 61692 | 2012-07-05 | cif/ Adding structures of 2235044 via cif-deposit CGI script. |
2235044.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.