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Information card for entry 2231699
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| Coordinates | 2231699.cif |
|---|---|
| Structure factors | 2231699.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | liina1 |
|---|---|
| Chemical name | rac-8a'-Methyl-3',4',8',8a'-tetrahydro-2'<i>H</i>-spiro[[1,3]dioxolane- 2,1'-naphthalen]-6'(7'<i>H</i>)-one |
| Formula | C13 H18 O3 |
| Calculated formula | C13 H18 O3 |
| SMILES | O=C1CCC2(C(=C1)CCCC12OCCO1)C |
| Title of publication | <i>rac</i>-8a'-Methyl-3',4',8',8a'-tetrahydro-2'<i>H</i>-spiro[[1,3]dioxolane-2,1'-naphthalen]-6'(7'<i>H</i>)-one |
| Authors of publication | Werner, Franz; Toon, Liina; Aav, Riina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2460 |
| a | 9.6841 ± 0.0015 Å |
| b | 10.5515 ± 0.0014 Å |
| c | 12.8717 ± 0.0019 Å |
| α | 102.493 ± 0.004° |
| β | 111.938 ± 0.004° |
| γ | 98.665 ± 0.004° |
| Cell volume | 1151.6 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| 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 |
|---|---|---|---|
| 201979 (current) | 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. |
2231699.cif 2231699.hkl |
| 181238 | 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 2/23/16. |
2231699.cif 2231699.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. |
2231699.cif 2231699.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231699.cif 2231699.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. | 2231699.cif 2231699.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231699.cif 2231699.hkl |
| 27834 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231699 via cif-deposit CGI script. |
2231699.cif |
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Users of the data should acknowledge the original authors of the
structural data.