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Information card for entry 7201796
Preview
| Coordinates | 7201796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4,5-bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane, 1- (phenylglyoxylyl)piperidine clathrate |
|---|---|
| Chemical name | 4,5-bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3- dioxolane, 1-(phenylglyoxylyl)piperidine clathrate |
| Formula | C47 H49 N O6 |
| Calculated formula | C47 H49 N O6 |
| SMILES | OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(c1ccccc1)c1ccccc1.O=C(c1ccccc1)C(=O)N1CCCCC1 |
| Title of publication | Controlled photochemical reaction of 4-oxo(phenylacetyl)morpholine and 1-(phenylglyoxylyl)piperidine in solid supramolecular systems |
| Authors of publication | Lavy, Tali; Sheynin, Yana; Sparkes, Hazel A.; Howard, Judith A. K.; Kaftory, Menahem |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 734 |
| a | 9.4158 ± 0.0002 Å |
| b | 40.9669 ± 0.001 Å |
| c | 10.249 ± 0.0003 Å |
| α | 90° |
| β | 91.7547 ± 0.0016° |
| γ | 90° |
| Cell volume | 3951.56 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1436 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.773 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180348 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/17. |
7201796.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201796.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201796.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201796.cif |
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