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Information card for entry 2230497
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| Coordinates | 2230497.cif |
|---|---|
| Structure factors | 2230497.hkl |
| Original IUCr paper | HTML |
| Chemical name | 12-Anilinomethyl-9α-hydroxy-4,8-dimethyl-3,14- dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
|---|---|
| Formula | C21 H27 N O4 |
| Calculated formula | C21 H27 N O4 |
| SMILES | O=C1O[C@@H]2[C@@H]([C@H]1CNc1ccccc1)C[C@H](O)/C(=C/CC[C@]1([C@H]2O1)C)C |
| Title of publication | 12-Anilinomethyl-9α-hydroxy-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
| Authors of publication | Moumou, Mohamed; Benharref, Ahmed; Berraho, Moha; Avignant, Daniel; Oudahmane, Abdelghani; Akssira, Mohamed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1388 - o1389 |
| a | 11.1067 ± 0.0008 Å |
| b | 11.9406 ± 0.0009 Å |
| c | 14.693 ± 0.0011 Å |
| α | 90° |
| β | 106.315 ± 0.002° |
| γ | 90° |
| Cell volume | 1870.1 ± 0.2 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (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 2/23/04. |
2230497.cif 2230497.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. |
2230497.cif 2230497.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230497.cif 2230497.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. | 2230497.cif 2230497.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230497.cif 2230497.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230497.cif 2230497.hkl |
| 22489 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230497 via cif-deposit CGI script. |
2230497.cif |
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Users of the data should acknowledge the original authors of the
structural data.