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Information card for entry 2229526
Preview
| Coordinates | 2229526.cif |
|---|---|
| Structure factors | 2229526.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [(2<i>R</i>,5<i>R</i>,6<i>S</i>,9<i>R</i>)-6-Isopropyl-9-methyl-1,4- dioxaspiro[4.5]decan-2-yl]methyl 4-bromobenzoate |
|---|---|
| Formula | C20 H27 Br O4 |
| Calculated formula | C20 H27 Br O4 |
| SMILES | C[C@@H]1CC[C@H]([C@]2(C1)OC[C@@H](O2)COC(=O)c1ccc(cc1)Br)C(C)C |
| Title of publication | [(2<i>R</i>,5<i>R</i>,6<i>S</i>,9<i>R</i>)-6-Isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-2-yl]methyl 4-bromobenzoate |
| Authors of publication | Kiessling, Anthony; Zeller, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o733 - o734 |
| a | 42.976 ± 0.007 Å |
| b | 5.5763 ± 0.0009 Å |
| c | 16.072 ± 0.003 Å |
| α | 90° |
| β | 92.618 ± 0.002° |
| γ | 90° |
| Cell volume | 3847.6 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0849 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229526.cif 2229526.hkl |
| 181216 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/95. |
2229526.cif 2229526.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229526.cif 2229526.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229526.cif 2229526.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. | 2229526.cif 2229526.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229526.cif 2229526.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229526.cif 2229526.hkl |
| 17589 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229526 via cif-deposit CGI script. |
2229526.cif |
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Users of the data should acknowledge the original authors of the
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