Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237111
Preview
| Coordinates | 2237111.cif |
|---|---|
| Structure factors | 2237111.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-16-(4-Chlorobenzylidene)estrone |
|---|---|
| Formula | C25 H25 Cl O2 |
| Calculated formula | C25 H25 Cl O2 |
| SMILES | c1c(ccc2c1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC(=C\c1ccc(cc1)Cl)/C2=O)O |
| Title of publication | (<i>E</i>)-16-(4-Chlorobenzylidene)estrone |
| Authors of publication | Suresh, J.; Thenmozhi, H.; Jeyachandran, Veerappan; Kumar, R. Ranjith; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o111 |
| a | 6.3601 ± 0.0003 Å |
| b | 11.2012 ± 0.0006 Å |
| c | 28.3043 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2016.42 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
2237111.cif 2237111.hkl |
| 181293 | 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 2/23/71. |
2237111.cif 2237111.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. |
2237111.cif 2237111.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237111.cif 2237111.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. | 2237111.cif 2237111.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237111.cif 2237111.hkl |
| 73319 | 2013-02-20 | cif/ Adding structures of 2237111 via cif-deposit CGI script. |
2237111.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.