Information card for entry 2311862

Structure parameters

• Common name: Inositol Derivative
• Chemical name: 1,2-<i>O</i>-Cyclohexylidene-<i>myo</i>-inositol dihydrate
• Formula: C12 H24 O8
• Calculated formula: C12 H23 O8
• SMILES: O1[C@@H]2[C@H](OC31CCCCC3)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O.O.O.O1[C@H]2[C@@H](OC31CCCCC3)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O.O.O
• Title of publication: Water-mediated intermolecular interactions in 1,2-O-cyclohexylidene-myo-inositol: a quantitative analysis.
• Authors of publication: Purushothaman, Gayathri; Juvale, Kapil; Kirubakaran, Sivapriya; Vemula, Praveen Kumar; Thiruvenkatam, Vijay
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 1
• Pages of publication: 20 - 27
• a: 38.459 ± 0.003 Å
• b: 8.6208 ± 0.0007 Å
• c: 8.242 ± 0.0007 Å
• α: 90°
• β: 95.371 ± 0.002°
• γ: 90°
• Cell volume: 2720.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No