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Information card for entry 7201792
Preview
| Coordinates | 7201792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,1,6,6-tetrahphenyl-2,4-hexadiyne-1,6-diol, 4-Oxa-I- azabicyclo(4.2.0) octan-8-one,7-hydroxy-7-phenyl clathrate |
|---|---|
| Chemical name | 1,1,6,6-tetrahphenyl-2,4-hexadiyne-1,6-diol, 4-Oxa-I-azabicyclo[4.2.0] octan-8-one,7-hydroxy-7-phenyl clathrate |
| Formula | C54 H48 N2 O8 |
| Calculated formula | C54 H48 N2 O8 |
| SMILES | N12C(=O)[C@](c3ccccc3)(O)[C@H]1COCC2.OC(C#CC#CC(c1ccccc1)(O)c1ccccc1)(c1ccccc1)c1ccccc1.N12C(=O)[C@](O)(c3ccccc3)[C@@H]1COCC2 |
| 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 | 6.201 ± 0.0003 Å |
| b | 26.667 ± 0.0012 Å |
| c | 14.197 ± 0.0008 Å |
| α | 90° |
| β | 105.012 ± 0.0017° |
| γ | 90° |
| Cell volume | 2267.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2152 |
| Residual factor for significantly intense reflections | 0.0948 |
| Weighted residual factors for significantly intense reflections | 0.2364 |
| Weighted residual factors for all reflections included in the refinement | 0.2653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.234 |
| 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. |
7201792.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201792.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201792.cif |
| 31986 | 2012-01-04 | cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0 |
7201792.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7201792.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. | 7201792.cif |
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