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Information card for entry 2229642
Preview
| Coordinates | 2229642.cif |
|---|---|
| Structure factors | 2229642.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-4a,9,10,10a-tetrahydro- phenanthren-2(1<i>H</i>)-one |
|---|---|
| Formula | C20 H26 O2 |
| Calculated formula | C20 H26 O2 |
| SMILES | C1(C(=O)C=C[C@@]2(c3ccc(c(c3CC[C@@H]12)C(C)C)O)C)(C)C |
| Title of publication | 7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-4a,9,10,10a-tetrahydro-phenanthren-2(1<i>H</i>)-one |
| Authors of publication | Benharref, Ahmed; Lassaba, Essêdiya; Mazoir, Noureddine; Daran, Jean-Claude; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o906 |
| a | 11.6731 ± 0.0008 Å |
| b | 6.4314 ± 0.0004 Å |
| c | 12.1488 ± 0.001 Å |
| α | 90° |
| β | 111.592 ± 0.009° |
| γ | 90° |
| Cell volume | 848.06 ± 0.12 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0583 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| 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 |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229642.cif 2229642.hkl |
| 181217 | 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 2/22/96. |
2229642.cif 2229642.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. |
2229642.cif 2229642.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229642.cif 2229642.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. | 2229642.cif 2229642.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229642.cif 2229642.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229642.cif 2229642.hkl |
| 19102 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229642 via cif-deposit CGI script. |
2229642.cif |
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Users of the data should acknowledge the original authors of the
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