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Information card for entry 2018820
Preview
| Coordinates | 2018820.cif |
|---|---|
| Structure factors | 2018820.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (+)-<i>exo</i>,<i>anti</i>-(1<i>R</i>,2<i>S</i>,5<i>S</i>)-8-Benzyl- 2-[(<i>R</i>)-(4-bromophenyl)(hydroxy)methyl]-8-azabicyclo[3.2.1]octan-3-one |
|---|---|
| Formula | C21 H22 Br N O2 |
| Calculated formula | C21 H22 Br N O2 |
| SMILES | [C@H]12[C@H](C(=O)C[C@H](CC1)N2Cc1ccccc1)[C@H](c1ccc(cc1)Br)O |
| Title of publication | Relative configuration, absolute configuration and absolute structure of three isomeric 8-benzyl-2-[(4-bromophenyl)(hydroxy)methyl]-8-azabicyclo[3.2.1]octan-3-ones |
| Authors of publication | Brzezinski, Krzysztof; Lazny, Ryszard; Nodzewska, Aneta; Sidorowicz, Katarzyna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 303 - 306 |
| a | 5.96905 ± 0.00004 Å |
| b | 14.7659 ± 0.00009 Å |
| c | 20.76083 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1829.83 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018820.cif 2018820.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018820.cif 2018820.hkl |
| 180857 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88. |
2018820.cif 2018820.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018820.cif 2018820.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018820.cif 2018820.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018820.cif 2018820.hkl |
| 78768 | 2013-04-02 | cif/ Adding structures of 2018819, 2018820, 2018821 via cif-deposit CGI script. |
2018820.cif |
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Users of the data should acknowledge the original authors of the
structural data.