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Information card for entry 2228710
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| Coordinates | 2228710.cif |
|---|---|
| Structure factors | 2228710.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-[4-(Dimethylamino)phenyl]-1-(4a,8-dimethyl-1,2,3,4,4a,5,6,8a- octahydronaphthalen-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C23 H31 N O |
| Calculated formula | C23 H31 N O |
| SMILES | c1(ccc(cc1)/C=C/C(=O)[C@H]1CC[C@@]2(CCC=C([C@H]2C1)C)C)N(C)C |
| Title of publication | 3-[4-(Dimethylamino)phenyl]-1-(4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)prop-2-en-1-one |
| Authors of publication | Tebbaa, Mohamed; Akssira, Mohamed; Elhakmaoui, Ahmed; Benharref, Ahmed; Daran, Jean-Claude; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o237 |
| a | 6.0593 ± 0.0004 Å |
| b | 7.2095 ± 0.0007 Å |
| c | 21.8937 ± 0.0019 Å |
| α | 90° |
| β | 91.86 ± 0.007° |
| γ | 90° |
| Cell volume | 955.91 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| 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 |
|---|---|---|---|
| 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. |
2228710.cif 2228710.hkl |
| 181208 | 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 2/22/87. |
2228710.cif 2228710.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. |
2228710.cif 2228710.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228710.cif 2228710.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. | 2228710.cif 2228710.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228710.cif 2228710.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228710.cif 2228710.hkl |
| 9842 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228710 via cif-deposit CGI script. |
2228710.cif |
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Users of the data should acknowledge the original authors of the
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