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Information card for entry 2227276
Preview
| Coordinates | 2227276.cif |
|---|---|
| Structure factors | 2227276.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-(3a<i>R</i>,6a<i>R</i>)-(<i>E</i>)-methyl 2-(3a-methylperhydrofuro[3,2-<i>b</i>]furan-2-ylidene)acetate |
|---|---|
| Formula | C10 H14 O4 |
| Calculated formula | C10 H14 O4 |
| SMILES | C[C@@]12C/C(=C\C(=O)OC)O[C@H]2CCO1.C[C@]12C/C(=C\C(=O)OC)O[C@@H]2CCO1 |
| Title of publication | <i>rac</i>-(3a<i>R</i>,6a<i>R</i>)-(<i>E</i>)-Methyl 2-(3a-methylperhydrofuro[3,2-<i>b</i>]furan-2-ylidene)acetate |
| Authors of publication | Bellovičová, Lenka; Kožíšek, Jozef; Doháňošová, Jana; Lásiková, Angelika; Gracza, Tibor |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2381 |
| a | 12.159 ± 0.001 Å |
| b | 5.81 ± 0.0003 Å |
| c | 28.509 ± 0.001 Å |
| α | 90° |
| β | 101.51 ± 0.01° |
| γ | 90° |
| Cell volume | 1973.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
2227276.cif 2227276.hkl |
| 181193 | 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 2/22/72. |
2227276.cif 2227276.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. |
2227276.cif 2227276.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227276.cif 2227276.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. | 2227276.cif 2227276.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227276.cif 2227276.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227276.cif 2227276.hkl |
| 4313 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227276 via cif-deposit CGI script. |
2227276.cif |
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