Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240688
Preview
| Coordinates | 2240688.cif |
|---|---|
| Structure factors | 2240688.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-(3,4,5-Trimethoxyphenyl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylic acid |
|---|---|
| Formula | C21 H21 N O5 |
| Calculated formula | C21 H21 N O5 |
| SMILES | O(c1c(OC)cc([C@@H]2c3[nH]c4c(cccc4)c3C[C@H]2C(=O)O)cc1OC)C.O(c1c(OC)cc([C@H]2c3[nH]c4c(cccc4)c3C[C@@H]2C(=O)O)cc1OC)C |
| Title of publication | Crystal structure of 3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylic acid |
| Authors of publication | Fernandes, Daniara; de Simoni, Deborah; Rodrigues, Jr, Manoel T.; Santos, Marilia S.; Coelho, Fernando |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o395 - o396 |
| a | 7.203 ± 0.001 Å |
| b | 9.5844 ± 0.0012 Å |
| c | 12.9957 ± 0.0017 Å |
| α | 91.939 ± 0.005° |
| β | 97.198 ± 0.006° |
| γ | 91.716 ± 0.005° |
| Cell volume | 889.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240688.cif 2240688.hkl |
| 136470 | 2015-05-13 | cif/ hkl/ Adding structures of 2240688 via cif-deposit CGI script. |
2240688.cif 2240688.hkl |
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.