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Information card for entry 2236947
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| Coordinates | 2236947.cif |
|---|---|
| Structure factors | 2236947.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(Adamantan-1-yl)aminomethyl]-4-chlorophenol hemihydrate |
|---|---|
| Formula | C17 H23 Cl N O1.5 |
| Calculated formula | C17 H23 Cl N O1.5 |
| SMILES | C1C2CC3(CC1CC(C2)C3)NCc1c(ccc(c1)Cl)O.O |
| Title of publication | 2-[(Adamantan-1-yl)aminomethyl]-4-chlorophenol hemihydrate |
| Authors of publication | Jin, Xu-Dong; Yin, Xue-Yue; Xu, Lu-Sha; Ge, Chun-Hua; Chang, Xiao-Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3296 |
| a | 25.469 ± 0.016 Å |
| b | 6.365 ± 0.004 Å |
| c | 18.306 ± 0.011 Å |
| α | 90° |
| β | 91.815 ± 0.012° |
| γ | 90° |
| Cell volume | 2966 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0987 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.1879 |
| Weighted residual factors for all reflections included in the refinement | 0.2162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
2236947.cif 2236947.hkl |
| 181291 | 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 2/23/69. |
2236947.cif 2236947.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2236947.cif 2236947.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236947.cif 2236947.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. | 2236947.cif 2236947.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236947.cif 2236947.hkl |
| 71211 | 2013-01-18 | cif/ Adding structures of 2236947 via cif-deposit CGI script. |
2236947.cif |
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Users of the data should acknowledge the original authors of the
structural data.