Information card for entry 7248306

Structure parameters

• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• Title of publication: Homochiral <i>vs.</i> heterochiral preference in chiral self-recognition of cyclic diols.
• Authors of publication: Dupont, Jennifer; Hartwig, Beppo; Le Barbu-Debus, Katia; Lepere, Valeria; Guillot, Regis; Suhm, Martin A.; Zehnacker, Anne
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 10610 - 10621
• a: 19.7972 ± 0.0005 Å
• b: 5.6454 ± 0.0002 Å
• c: 19.9238 ± 0.0005 Å
• α: 90°
• β: 116.7 ± 0.001°
• γ: 90°
• Cell volume: 1989.31 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No