Information card for entry 2312417

Structure parameters

• Common name: Myo-inositol
• Chemical name: Cyclohexane-1,2,3,4,5,6-hexol
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• Title of publication: Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.
• Authors of publication: Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 91 - 97
• a: 6.61708 ± 0.00006 Å
• b: 12.0474 ± 0.0001 Å
• c: 18.88721 ± 0.00019 Å
• α: 90°
• β: 93.9791 ± 0.0008°
• γ: 90°
• Cell volume: 1502.03 ± 0.02 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: 0.0436
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No