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Information card for entry 2233515
Preview
| Coordinates | 2233515.cif |
|---|---|
| Structure factors | 2233515.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 9β-Hydroxy-6,9-dimethyl-3-methylene-3a,4,8,9,9a,9b- hexahydroazuleno[4,5-<i>b</i>]furan-2(3<i>H</i>)-one |
|---|---|
| Formula | C15 H18 O3 |
| Calculated formula | C15 H18 O3 |
| SMILES | C12=CC[C@]([C@H]1[C@H]1[C@H](CC=C2C)C(=C)C(=O)O1)(C)O |
| Title of publication | 9β-Hydroxy-6,9-dimethyl-3-methylene-3a,4,8,9,9a,9b-hexahydroazuleno[4,5-<i>b</i>]furan-2(3<i>H</i>)-one |
| Authors of publication | Moumou, Mohamed; Benharref, Ahmed; Daran, Jean Claude; Mellouki, Fouad; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o386 |
| a | 15.6732 ± 0.0009 Å |
| b | 7.4208 ± 0.0004 Å |
| c | 11.0544 ± 0.0006 Å |
| α | 90° |
| β | 103.169 ± 0.006° |
| γ | 90° |
| Cell volume | 1251.9 ± 0.12 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
2233515.cif 2233515.hkl |
| 181257 | 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 2/23/35. |
2233515.cif 2233515.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. |
2233515.cif 2233515.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233515.cif 2233515.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. | 2233515.cif 2233515.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233515.cif 2233515.hkl |
| 38311 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233515 via cif-deposit CGI script. |
2233515.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.