Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232454
Preview
| Coordinates | 2232454.cif |
|---|---|
| Structure factors | 2232454.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(Thiophen-2-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C16 H16 O4 S |
| Calculated formula | C16 H16 O4 S |
| SMILES | COc1cc(OC)cc(c1/C=C/C(=O)c1cccs1)OC |
| Title of publication | (<i>E</i>)-1-(Thiophen-2-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one |
| Authors of publication | Fun, Hoong-Kun; Suwunwong, Thitipone; Anantapong, Teerasak; Karalai, Chatchanok; Chantrapromma, Suchada |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3074 - o3075 |
| a | 22.8482 ± 0.001 Å |
| b | 31.2117 ± 0.0013 Å |
| c | 3.9876 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2843.7 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.11 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1519 |
| Weighted residual factors for all reflections included in the refinement | 0.1776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (current) | 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 2/23/24. |
2232454.cif 2232454.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. |
2232454.cif 2232454.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2232454.cif 2232454.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232454.cif 2232454.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. | 2232454.cif 2232454.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232454.cif 2232454.hkl |
| 31113 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232454 via cif-deposit CGI script. |
2232454.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.