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Information card for entry 2240228
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| Coordinates | 2240228.cif |
|---|---|
| Structure factors | 2240228.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Benzylamino-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile |
|---|---|
| Formula | C25 H25 N3 O |
| Calculated formula | C25 H25 N3 O |
| SMILES | C(#N)c1c(c2c(CCCCC2)nc1NCc1ccccc1)c1ccc(cc1)OC |
| Title of publication | Crystal structure of 2-benzylamino-4-(4-methoxyphenyl)-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 | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 525 - 527 |
| a | 8.8509 ± 0.0002 Å |
| b | 9.6364 ± 0.0003 Å |
| c | 12.909 ± 0.0004 Å |
| α | 72.779 ± 0.002° |
| β | 81.033 ± 0.001° |
| γ | 76.457 ± 0.001° |
| Cell volume | 1017.97 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
2240228.cif 2240228.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240228.cif 2240228.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. |
2240228.cif 2240228.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. |
2240228.cif 2240228.hkl |
| 127503 | 2014-11-19 | cif/ hkl/ Adding structures of 2240228 via cif-deposit CGI script. |
2240228.cif 2240228.hkl |
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Users of the data should acknowledge the original authors of the
structural data.