Information card for entry 7111457

Structure parameters

• Common name: Hexa-O-benzoyl-myo-inositol
• Chemical name: Hexa-O-benzoyl-myo-inositol
• Formula: C48 H36 O12
• Calculated formula: C48 H36 O12
• SMILES: O(C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Capturing a metastable chiral polymorph of an achiral molecule?hexa-O-benzoyl-myo-inositol
• Authors of publication: Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 22
• Pages of publication: 2530 - 2531
• a: 11.931 ± 0.003 Å
• b: 14.463 ± 0.004 Å
• c: 14.722 ± 0.004 Å
• α: 64.109 ± 0.004°
• β: 71.642 ± 0.005°
• γ: 67.851 ± 0.006°
• Cell volume: 2082 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No