Information card for entry 2226111

Structure parameters

• Chemical name: 3-<i>tert</i>-Butyl-1<i>H</i>-isochromene-1-thione
• Formula: C13 H14 O S
• Calculated formula: C13 H14 O S
• SMILES: S=c1oc(cc2c1cccc2)C(C)(C)C
• Title of publication: 3-<i>tert</i>-Butyl-1<i>H</i>-isochromene-1-thione
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Roopan, S. Mohana; Hathwar, Venkatesha R.; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1470
• a: 43.2799 ± 0.0016 Å
• b: 43.2799 ± 0.0016 Å
• c: 6.9025 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11197.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes