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Information card for entry 4508722
Preview
| Coordinates | 4508722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 6(4)-O-CAMPHORSULFONYL 2,4(6)DIBENZOYL MYO-INOSITOL 1,3,5 ORTHOFORMATE |
|---|---|
| Formula | C31 H32 O11 S |
| Calculated formula | C31 H32 O11 S |
| SMILES | S(=O)(=O)(OC1[C@@H]2OC3OC([C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O3)C[C@]12CC[C@H](CC1=O)C2(C)C.C12OC3[C@@H]([C@H](O1)C(OS(=O)(=O)C[C@]14CC[C@H](CC1=O)C4(C)C)[C@H](O2)[C@H]3OC(=O)c1ccccc1)OC(=O)c1ccccc1 |
| Title of publication | Subtle Crossover from C−H···O to SO···CO Short Contacts in the Association of Diastereomers of 2,4(6)-Di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol 1,3,5-Orthoformate upon Formation of Pseudopolymorphs |
| Authors of publication | Manoj, K.; Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 1485 |
| a | 14.115 ± 0.003 Å |
| b | 11.592 ± 0.003 Å |
| c | 17.743 ± 0.004 Å |
| α | 90° |
| β | 92.529 ± 0.004° |
| γ | 90° |
| Cell volume | 2900.3 ± 1.2 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179623 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87. |
4508722.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4508722.cif |
| 96887 | 2014-01-29 | cif/ Adding structures of 4508722, 4508723, 4508724, 4508725, 4508726, 4508727, 4508728, 4508729, 4508730 via cif-deposit CGI script. |
4508722.cif |
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Users of the data should acknowledge the original authors of the
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