Information card for entry 7214929

Structure parameters

• Chemical name: 4-O-benzyl-myo-inositol-1,3,5-orthoformate
• Formula: C14 H16 O6
• Calculated formula: C14 H16 O6
• SMILES: O1C2[C@H](O)[C@@H]3OC1O[C@@H](C3OCc1ccccc1)[C@H]2O.O1C2[C@@H](O)[C@H]3OC1O[C@H](C3OCc1ccccc1)[C@@H]2O
• Title of publication: Achieving molecular stability of racemic 4-O-benzyl-myo-inositol-1,3,5-orthoformate through crystal formation
• Authors of publication: Sardessai, Richa; Krishnaswamy, Shobhana; Shashidhar, Mysore S.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 8010
• a: 10.4043 ± 0.0017 Å
• b: 13.72 ± 0.002 Å
• c: 10.3515 ± 0.0017 Å
• α: 90°
• β: 118.031 ± 0.003°
• γ: 90°
• Cell volume: 1304.3 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No