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Information card for entry 2234709
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| Coordinates | 2234709.cif |
|---|---|
| Structure factors | 2234709.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-9-Benzyl-2-[(1<i>RS</i>)-1-hydroxybenzyl]- 9-azabicyclo[3.3.1]nonan-3-one |
|---|---|
| Formula | C22 H25 N O2 |
| Calculated formula | C22 H25 N O2 |
| SMILES | [C@H]12[C@H](C(=O)C[C@H](CCC1)N2Cc1ccccc1)[C@@H](O)c1ccccc1.[C@@H]12[C@@H](C(=O)C[C@@H](CCC1)N2Cc1ccccc1)[C@H](O)c1ccccc1 |
| Title of publication | (1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-9-Benzyl-2-[(1<i>RS</i>)-1-hydroxybenzyl]-9-azabicyclo[3.3.1]nonan-3-one from synchrotron data |
| Authors of publication | Lazny, Ryszard; Wolosewicz, Karol; Dauter, Zbigniew; Brzezinski, Krzysztof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1367 |
| a | 14.38 ± 0.003 Å |
| b | 9.31 ± 0.0019 Å |
| c | 13.27 ± 0.003 Å |
| α | 90° |
| β | 106.21 ± 0.03° |
| γ | 90° |
| Cell volume | 1705.9 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.61992 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181269 (current) | 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 2/23/47. |
2234709.cif 2234709.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. |
2234709.cif 2234709.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234709.cif 2234709.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. | 2234709.cif 2234709.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234709.cif 2234709.hkl |
| 60206 | 2012-06-14 | cif/ Adding structures of 2234709 via cif-deposit CGI script. |
2234709.cif |
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Users of the data should acknowledge the original authors of the
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