Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238250
Preview
| Coordinates | 2238250.cif |
|---|---|
| Structure factors | 2238250.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3-dimethyl-1<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-2(3<i>H</i>)-one |
|---|---|
| Formula | C13 H13 N O |
| Calculated formula | C13 H13 N O |
| SMILES | O=C1C(c2[nH]c3c(c2C1)cccc3)(C)C |
| Title of publication | Bruceolline D: 3,3-dimethyl-1<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-2(3<i>H</i>)-one |
| Authors of publication | Lopchuk, Justin M.; Gribble, Gordon W.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1043 |
| a | 10.1341 ± 0.00014 Å |
| b | 21.9219 ± 0.0003 Å |
| c | 19.3747 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4304.26 ± 0.11 Å3 |
| Cell temperature | 173 ± 3 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P b c 21 |
| Hall space group symbol | P 2c -2b |
| Residual factor for all reflections | 0.0714 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.1688 |
| Weighted residual factors for all reflections included in the refinement | 0.1744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238250.cif 2238250.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. |
2238250.cif 2238250.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238250.cif 2238250.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238250.cif 2238250.hkl |
| 87507 | 2013-08-27 | cif/ Adding structures of 2238250 via cif-deposit CGI script. |
2238250.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.