Information card for entry 7207444

Structure parameters

• Chemical name: 6(4)-O-CAMPHORSULFONYL 1,2,3,4(6),5-O-PENTA ACETYL MYO-INOSITOL
• Formula: C27 H38 Cl2 O14 S
• Calculated formula: C27 H38 Cl2 O14 S
• SMILES: S(=O)(=O)(OC1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)C[C@]12CC[C@H](CC1=O)C2(C)C.S(=O)(=O)(OC1[C@H](OC(=O)C)[C@H](OC(=O)C)C(OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)C[C@]12CC[C@H](CC1=O)C2(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Solvent induced crystallization of 1,2,3,4(6),5-penta-O-acetyl-6(4)-O-[(1S)-10-camphor sulfonyl]-myo-inositol diastereomers associated via weak trifurcated C‒H⋯O interactions
• Authors of publication: Manoj, K.; Gonnade, Rajesh G.; Shashidhar, Mysore S.; Bhadbhade, Mohan M.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1716
• a: 13.463 ± 0.002 Å
• b: 14.451 ± 0.003 Å
• c: 17.848 ± 0.003 Å
• α: 90°
• β: 91.363 ± 0.003°
• γ: 90°
• Cell volume: 3471.4 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No