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Information card for entry 4504901
Preview
Coordinates | 4504901.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 6(4)-O-CAMPHORSULFONYL 2,4(6)DIBENZOYL MYO-INOSITOL 1,3,5 ORTHOFORMATE |
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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 | Short SO···CO Contacts Associate Diastereomers of 2,4(6)-Di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol 1,3,5-Orthoformate in Their Inclusion Complexes |
Authors of publication | Manoj, K.; Sureshan, Kana M.; Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2005 |
Journal volume | 5 |
Journal issue | 3 |
Pages of publication | 833 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4504901.html
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