Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240450
Preview
| Coordinates | 2240450.cif |
|---|---|
| Structure factors | 2240450.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Benzylamino-4-(4-bromophenyl)-6,7-dihydro-5<i>H</i>-cyclopenta[<i>b</i>]pyridine-3-carbonitrile |
|---|---|
| Formula | C22 H18 Br N3 |
| Calculated formula | C22 H18 Br N3 |
| SMILES | c1(c(c(c2c(CCC2)n1)c1ccc(cc1)Br)C#N)NCc1ccccc1 |
| Title of publication | Crystal structure of 2-benzylamino-4-(4-bromophenyl)-6,7-dihydro-5<i>H</i>-cyclopenta[<i>b</i>]pyridine-3-carbonitrile |
| Authors of publication | Nagalakshmi, R. A.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | 296 - 298 |
| a | 8.6471 ± 0.0003 Å |
| b | 18.0807 ± 0.0005 Å |
| c | 12.0395 ± 0.0004 Å |
| α | 90° |
| β | 94.719 ± 0.002° |
| γ | 90° |
| Cell volume | 1875.94 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240450.cif 2240450.hkl |
| 181904 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240450.cif 2240450.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240450.cif 2240450.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240450.cif 2240450.hkl |
| 132180 | 2015-02-21 | cif/ hkl/ Adding structures of 2240450 via cif-deposit CGI script. |
2240450.cif 2240450.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.