Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230353
Preview
| Coordinates | 2230353.cif |
|---|---|
| Structure factors | 2230353.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-Methyl-7,8,9,10-tetrahydrocyclohepta[<i>b</i>]indol-6(5<i>H</i>)-one |
|---|---|
| Formula | C14 H15 N O |
| Calculated formula | C14 H15 N O |
| SMILES | O=C1c2n(c3ccccc3c2CCCC1)C |
| Title of publication | 5-Methyl-7,8,9,10-tetrahydrocyclohepta[<i>b</i>]indol-6(5<i>H</i>)-one |
| Authors of publication | Archana, R.; Yamuna, E.; Rajendra Prasad, K. J.; Thiruvalluvar, A.; Butcher, R. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1325 |
| a | 8.6999 ± 0.0002 Å |
| b | 14.1805 ± 0.0003 Å |
| c | 9.1392 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1127.49 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2230353.cif 2230353.hkl |
| 181225 | 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 2/23/03. |
2230353.cif 2230353.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. |
2230353.cif 2230353.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230353.cif 2230353.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. | 2230353.cif 2230353.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230353.cif 2230353.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230353.cif 2230353.hkl |
| 22333 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230353 via cif-deposit CGI script. |
2230353.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.