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Information card for entry 2235787
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| Coordinates | 2235787.cif |
|---|---|
| Structure factors | 2235787.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>syn</i>-3-(4-Chlorobenzyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol |
|---|---|
| Formula | C16 H23 Cl N2 O |
| Calculated formula | C16 H23 Cl N2 O |
| SMILES | Clc1ccc(CN2C[C@@]3(CNC[C@@](C2)(C)C3O)C)cc1 |
| Title of publication | <i>syn</i>-3-(4-Chlorobenzyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol |
| Authors of publication | Kudryavtsev, Konstantin V.; Vatsadze, Sergey Z.; Semashko, Vera S.; Churakov, Andrei V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2373 |
| a | 7.9739 ± 0.0004 Å |
| b | 16.812 ± 0.0009 Å |
| c | 12.1103 ± 0.0006 Å |
| α | 90° |
| β | 107.52 ± 0.001° |
| γ | 90° |
| Cell volume | 1548.16 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235787.cif 2235787.hkl |
| 181279 | 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 2/23/57. |
2235787.cif 2235787.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. |
2235787.cif 2235787.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235787.cif 2235787.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235787.cif 2235787.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235787.cif 2235787.hkl |
| 65813 | 2012-09-06 | cif/ Adding structures of 2235787 via cif-deposit CGI script. |
2235787.cif |
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Users of the data should acknowledge the original authors of the
structural data.