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Information card for entry 2235781
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| Coordinates | 2235781.cif |
|---|---|
| Structure factors | 2235781.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1'<i>S</i>,6'<i>S</i>,8'<i>S</i>,9'<i>R</i>)-9'-Bromo-12'-oxaspiro[1,3- dioxolane-2,4'-tricyclo[6.3.1.0^1,6^]dodecane] |
|---|---|
| Formula | C13 H19 Br O3 |
| Calculated formula | C13 H19 Br O3 |
| SMILES | Br[C@@H]1[C@@H]2O[C@]3(CCC4(OCCO4)C[C@H]3C2)CC1.Br[C@H]1[C@H]2O[C@@]3(CCC4(OCCO4)C[C@@H]3C2)CC1 |
| Title of publication | (1'<i>S</i>,6'<i>S</i>,8'<i>S</i>,9'<i>R</i>)-9'-Bromo-12'-oxaspiro[1,3-dioxolane-2,4'-tricyclo[6.3.1.0^1,6^]dodecane] |
| Authors of publication | Mehta, Goverdhan; Khan, Tabrez Babu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2411 - o2412 |
| a | 11.0159 ± 0.0003 Å |
| b | 12.6619 ± 0.0003 Å |
| c | 10.2763 ± 0.0002 Å |
| α | 90° |
| β | 117.044 ± 0.001° |
| γ | 90° |
| Cell volume | 1276.63 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2235781.cif 2235781.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. |
2235781.cif 2235781.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. |
2235781.cif 2235781.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235781.cif 2235781.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. | 2235781.cif 2235781.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235781.cif 2235781.hkl |
| 65792 | 2012-09-06 | cif/ Adding structures of 2235781 via cif-deposit CGI script. |
2235781.cif |
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Users of the data should acknowledge the original authors of the
structural data.