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Information card for entry 2017749
Preview
| Coordinates | 2017749.cif |
|---|---|
| Structure factors | 2017749.hkl |
| Original IUCr paper | HTML |
| Common name | N-Benzoyl-<i>r</i>-2,<i>c</i>-4,<i>t</i>-6,<i>t</i>-8- tetraphenyl-3-thia-7-azabicyclo[3.3.1]nonane |
|---|---|
| Chemical name | phenyl(<i>r</i>-2,<i>c</i>-4,<i>t</i>-6,<i>t</i>-8-tetraphenyl- 3-thia-7-azabicyclo[3.3.1]nonan-7-yl)methanone |
| Formula | C38 H33 N O S |
| Calculated formula | C38 H33 N O S |
| SMILES | S1[C@@H]([C@@H]2[C@H](N([C@H]([C@H]([C@@H]1c1ccccc1)C2)c1ccccc1)C(=O)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Forced twin-chair conformation in 7-benzoyl- and 7-phenylacetyl-<i>r</i>-2,<i>c</i>-4,<i>t</i>-6,<i>t</i>-8-tetraphenyl-3-thia-7-azabicyclo[3.3.1]nonanes with 1,3-diaxial phenyl groups in the piperidine ring: single- and double-layered supramolecular sheets built from C—H···O and C—H···π(arene) hydrogen bonds |
| Authors of publication | Sakthivel, Chinniah; Jeyaraman, Ramasubbu |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o396 - o400 |
| a | 16.139 ± 0.005 Å |
| b | 10.145 ± 0.005 Å |
| c | 17.453 ± 0.005 Å |
| α | 90° |
| β | 92.046 ± 0.005° |
| γ | 90° |
| Cell volume | 2855.8 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017749.cif 2017749.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017749.cif 2017749.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017749.cif 2017749.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. | 2017749.cif 2017749.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017749.cif 2017749.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2017749.cif 2017749.hkl |
| 1551 | 2010-10-08 | cif/2/ Adding data CIFs from Acta-Cryst-C-2010_08/. |
2017749.cif |
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