Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241305
Preview
| Coordinates | 2241305.cif |
|---|---|
| Structure factors | 2241305.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Bis[(<i>E</i>)-3-hydroxybenzylidene]-1-methylpiperidin-4-one |
|---|---|
| Formula | C20 H19 N O3 |
| Calculated formula | C20 H19 N O3 |
| SMILES | Oc1cccc(c1)/C=C\1C(=O)/C(=C/c2cc(O)ccc2)CN(C1)C |
| Title of publication | Crystal structures of 3,5-bis[(<i>E</i>)-3-hydroxybenzylidene]-1-methylpiperidin-4-one and 3,5-bis[(<i>E</i>)-2-chlorobenzylidene]-1-methylpiperidin-4-one |
| Authors of publication | Eryanti, Yum; Zamri, Adel; Herlina, Tati; Supratman, Unang; Rosli, Mohd Mustaqim; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1488 - 1492 |
| a | 7.4852 ± 0.0006 Å |
| b | 9.8588 ± 0.0009 Å |
| c | 11.6115 ± 0.001 Å |
| α | 111.792 ± 0.0017° |
| β | 96.7983 ± 0.0018° |
| γ | 92.8848 ± 0.0017° |
| Cell volume | 785.9 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241305.cif 2241305.hkl |
| 170286 | 2015-11-14 | cif/ hkl/ Adding structures of 2241305, 2241306 via cif-deposit CGI script. |
2241305.cif 2241305.hkl |
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.