Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240289
Preview
| Coordinates | 2240289.cif |
|---|---|
| Structure factors | 2240289.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Benzylamino-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile |
|---|---|
| Formula | C24 H22 Br N3 |
| Calculated formula | C24 H22 Br N3 |
| SMILES | C(#N)c1c(c2c(CCCCC2)nc1NCc1ccccc1)c1ccc(cc1)Br |
| Title of publication | Crystal structures of 2-benzylamino-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile and 2-benzylamino-4-(4-chlorophenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<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 | 1 |
| Pages of publication | 12 - 15 |
| a | 8.971 ± 0.0003 Å |
| b | 9.3794 ± 0.0004 Å |
| c | 24.9788 ± 0.0009 Å |
| α | 90° |
| β | 99.002 ± 0.002° |
| γ | 90° |
| Cell volume | 2075.89 ± 0.14 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240289.cif 2240289.hkl |
| 181322 | 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 2/24/02. |
2240289.cif 2240289.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. |
2240289.cif 2240289.hkl |
| 128720 | 2014-12-14 | cif/ hkl/ Adding structures of 2240289, 2240290 via cif-deposit CGI script. |
2240289.cif 2240289.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.