Information card for entry 8102309

Structure parameters

• Chemical name: tri-O-propyl-cis-inositol-1,3,5-orthobenzoate
• Formula: C22 H32 O6
• Calculated formula: C22 H32 O6
• Title of publication: Crystal structure of tri-O-propyl-cis-inositol-1,3,5-orthobenzoate, C22H32O6
• Authors of publication: Barbara Kutzky; Christian Neis; Kaspar Hegetschweiler
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 363
• a: 8.8485 ± 0.0005 Å
• b: 11.4397 ± 0.0006 Å
• c: 21.3415 ± 0.0012 Å
• α: 90°
• β: 98.442 ± 0.003°
• γ: 90°
• Cell volume: 2136.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No