Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235613
Preview
| Coordinates | 2235613.cif |
|---|---|
| Structure factors | 2235613.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>'-[(<i>E</i>)-4-(Dimethylamino)benzylidene]-2-(5-methoxy-2- methyl-1<i>H</i>-indol-3-yl)acetohydrazide |
|---|---|
| Formula | C21 H24 N4 O2 |
| Calculated formula | C21 H24 N4 O2 |
| SMILES | O=C(N/N=C/c1ccc(N(C)C)cc1)Cc1c([nH]c2c1cc(OC)cc2)C |
| Title of publication | <i>N</i>'-[(<i>E</i>)-4-(Dimethylamino)benzylidene]-2-(5-methoxy-2-methyl-1<i>H</i>-indol-3-yl)acetohydrazide |
| Authors of publication | Mohamed, Shaaban K.; Horton, Peter N.; Akkurt, Mehmet; Albayati, Mustafa R.; Abdelhamid, Antar A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2099 |
| a | 9.6 ± 0.005 Å |
| b | 7.548 ± 0.004 Å |
| c | 25.802 ± 0.014 Å |
| α | 90° |
| β | 95.1 ± 0.01° |
| γ | 90° |
| Cell volume | 1862.2 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0996 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71075 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. |
2235613.cif 2235613.hkl |
| 181278 | 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 2/23/56. |
2235613.cif 2235613.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. |
2235613.cif 2235613.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235613.cif 2235613.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. | 2235613.cif 2235613.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235613.cif 2235613.hkl |
| 64085 | 2012-08-11 | cif/ Adding structures of 2235613 via cif-deposit CGI script. |
2235613.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.