Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235925
Preview
| Coordinates | 2235925.cif |
|---|---|
| Structure factors | 2235925.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[1-(1-Oxoindan-2-yl)ethyl]indan-1-one |
|---|---|
| Formula | C20 H18 O2 |
| Calculated formula | C20 H18 O2 |
| SMILES | O=C1c2ccccc2C[C@@H]1C(C)[C@@H]1Cc2ccccc2C1=O |
| Title of publication | 2-[1-(1-Oxoindan-2-yl)ethyl]indan-1-one |
| Authors of publication | Asiri, Abdullah M.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2314 |
| a | 7.9225 ± 0.0006 Å |
| b | 10.1226 ± 0.0008 Å |
| c | 10.3927 ± 0.0007 Å |
| α | 103.2 ± 0.006° |
| β | 103.304 ± 0.006° |
| γ | 109.462 ± 0.007° |
| Cell volume | 721.25 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
2235925.cif 2235925.hkl |
| 181281 | 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 2/23/59. |
2235925.cif 2235925.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. |
2235925.cif 2235925.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235925.cif 2235925.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. | 2235925.cif 2235925.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235925.cif 2235925.hkl |
| 66006 | 2012-09-06 | cif/ Adding structures of 2235925 via cif-deposit CGI script. |
2235925.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.