Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234389
Preview
| Coordinates | 2234389.cif |
|---|---|
| Structure factors | 2234389.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-1-{4-[Bis(4-methoxyphenyl)methyl]piperazin-1-yl}-3-(4-ethoxy-3- methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C31 H36 N2 O5 |
| Calculated formula | C31 H36 N2 O5 |
| SMILES | N1(C(c2ccc(OC)cc2)c2ccc(OC)cc2)CCN(CC1)C(=O)/C=C/c1cc(OC)c(OCC)cc1 |
| Title of publication | (<i>E</i>)-1-{4-[Bis(4-methoxyphenyl)methyl]piperazin-1-yl}-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one |
| Authors of publication | Zhong, Yan; Zhang, Xiao-Ping; Wu, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1259 |
| a | 8.745 ± 0.0017 Å |
| b | 11.635 ± 0.002 Å |
| c | 13.967 ± 0.003 Å |
| α | 84.07 ± 0.03° |
| β | 78.8 ± 0.03° |
| γ | 80.48 ± 0.03° |
| Cell volume | 1371.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1145 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
2234389.cif 2234389.hkl |
| 181265 | 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 2/23/43. |
2234389.cif 2234389.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. |
2234389.cif 2234389.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234389.cif 2234389.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. | 2234389.cif 2234389.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234389.cif 2234389.hkl |
| 55662 | 2012-05-05 | cif/ Adding structures of 2234389 via cif-deposit CGI script. |
2234389.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.