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Information card for entry 2239549
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| Coordinates | 2239549.cif |
|---|---|
| Structure factors | 2239549.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7,7-[Ethane-1,2-diylbis(oxy)]-2-[hydroxy(phenyl)methyl]bicyclo[3.3.1]nonan-3-one |
|---|---|
| Formula | C18 H22 O4 |
| Calculated formula | C18 H22 O4 |
| SMILES | O=C1C[C@H]2C[C@@H]([C@H]1[C@H](c1ccccc1)O)CC1(C2)OCCO1 |
| Title of publication | 7,7-[Ethane-1,2-diylbis(oxy)]-2-[hydroxy(phenyl)methyl]bicyclo[3.3.1]nonan-3-one |
| Authors of publication | Li, Jian; Ma, Jia Qi; Mo, Wei Min; Shen, Zhen Lu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o665 |
| a | 9.1465 ± 0.0003 Å |
| b | 10.0346 ± 0.0004 Å |
| c | 16.6469 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1527.88 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239549.cif 2239549.hkl |
| 181314 | 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 2/23/95. |
2239549.cif 2239549.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. |
2239549.cif 2239549.hkl |
| 113926 | 2014-05-18 | cif/ hkl/ Adding structures of 2239549 via cif-deposit CGI script. |
2239549.cif 2239549.hkl |
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