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Information card for entry 2236178
Preview
| Coordinates | 2236178.cif |
|---|---|
| Structure factors | 2236178.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (3a<i>S</i>,4<i>S</i>,6<i>S</i>,7a<i>R</i>)-Hexahydro-3a,5,5-trimethyl-2- phenyl-4,6-methano-1,3,2-benzodioxaborole |
|---|---|
| Formula | C16 H21 B O2 |
| Calculated formula | C16 H21 B O2 |
| SMILES | O1B(O[C@]2([C@@H]3C([C@H](C[C@@H]12)C3)(C)C)C)c1ccccc1 |
| Title of publication | (3a<i>S</i>,4<i>S</i>,6<i>S</i>,7a<i>R</i>)-Hexahydro-3a,5,5-trimethyl-2-phenyl-4,6-methano-1,3,2-benzodioxaborole |
| Authors of publication | Lejon, Tore; Gozhina, Olga V.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3103 |
| a | 8.4974 ± 0.0003 Å |
| b | 11.8566 ± 0.0004 Å |
| c | 13.958 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1406.27 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2236178.cif 2236178.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236178.cif 2236178.hkl |
| 181283 | 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 2/23/61. |
2236178.cif 2236178.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. |
2236178.cif 2236178.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236178.cif 2236178.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. | 2236178.cif 2236178.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. |
2236178.cif 2236178.hkl |
| 69738 | 2012-12-21 | cif/ Adding structures of 2236178 via cif-deposit CGI script. |
2236178.cif |
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Users of the data should acknowledge the original authors of the
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