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Information card for entry 2234304
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| Coordinates | 2234304.cif |
|---|---|
| Structure factors | 2234304.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a- hexahydro-6<i>H</i>-1,9-epoxybenzo[<i>c</i>]chromen-4-yl](phenyl)methanone |
|---|---|
| Formula | C28 H32 O4 |
| Calculated formula | C28 H32 O4 |
| SMILES | O=C(c1ccccc1)c1c(O)cc2O[C@@]3(CC[C@@H]4[C@](Oc1c2[C@@H]4C3)(CCC=C(C)C)C)C.O=C(c1ccccc1)c1c(O)cc2O[C@]3(CC[C@H]4[C@@](Oc1c2[C@H]4C3)(CCC=C(C)C)C)C |
| Title of publication | <i>rac</i>-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a-hexahydro-6<i>H</i>-1,9-epoxybenzo[<i>c</i>]chromen-4-yl](phenyl)methanone |
| Authors of publication | Ee, Gwendoline Cheng Lian; Teh, Soek Sin; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Mah, Siau Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1091 - o1092 |
| a | 6.2022 ± 0.0004 Å |
| b | 7.522 ± 0.0004 Å |
| c | 24.7673 ± 0.0015 Å |
| α | 98.41 ± 0.005° |
| β | 94.425 ± 0.005° |
| γ | 94.2 ± 0.005° |
| Cell volume | 1135.44 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for all reflections | 0.1168 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (current) | 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 2/23/43. |
2234304.cif 2234304.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. |
2234304.cif 2234304.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234304.cif 2234304.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. | 2234304.cif 2234304.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234304.cif 2234304.hkl |
| 55572 | 2012-05-05 | cif/ Adding structures of 2234304 via cif-deposit CGI script. |
2234304.cif |
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Users of the data should acknowledge the original authors of the
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