Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236837
Preview
| Coordinates | 2236837.cif |
|---|---|
| Structure factors | 2236837.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>E</i>)-1-Phenyl-2-[1-(2-phenylprop-2-en-1-yl)pyrrolidin-2-ylidene]ethanone |
|---|---|
| Formula | C21 H21 N O |
| Calculated formula | C21 H21 N O |
| SMILES | c1(ccccc1)C(=O)/C=C/1CCCN1CC(=C)c1ccccc1 |
| Title of publication | (2<i>E</i>)-1-Phenyl-2-[1-(2-phenylprop-2-en-1-yl)pyrrolidin-2-ylidene]ethanone |
| Authors of publication | Madeley, Lee G.; Morgans, Garreth L.; Lemmerer, Andreas; Michael, Joseph P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3281 |
| a | 5.7806 ± 0.0006 Å |
| b | 7.9407 ± 0.0007 Å |
| c | 9.6089 ± 0.0009 Å |
| α | 82.579 ± 0.007° |
| β | 76.793 ± 0.007° |
| γ | 83.51 ± 0.007° |
| Cell volume | 424.21 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236837.cif 2236837.hkl |
| 201979 | 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. |
2236837.cif 2236837.hkl |
| 181290 | 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 2/23/68. |
2236837.cif 2236837.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. |
2236837.cif 2236837.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236837.cif 2236837.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. | 2236837.cif 2236837.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236837.cif 2236837.hkl |
| 71088 | 2013-01-18 | cif/ Adding structures of 2236837 via cif-deposit CGI script. |
2236837.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.