Information card for entry 4504901

Structure parameters

• 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: 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 ų
• 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