Information card for entry 7215516

Structure parameters

• Common name: 3-p-tolyl-1H-isochromene-1-thione
• Formula: C16 H12 O S
• Calculated formula: C16 H12 O S
• SMILES: S=c1oc(cc2ccccc12)c1ccc(cc1)C
• Title of publication: Evaluation of intermolecular interactions in thioisocoumarin derivatives: the role of the sulfur atom in generating packing motifs
• Authors of publication: Hathwar, Venkatesha R.; Manivel, P.; Nawaz Khan, F.; Guru Row, T. N.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 284 - 291
• a: 7.4622 ± 0.0008 Å
• b: 12.2143 ± 0.0012 Å
• c: 14.4832 ± 0.0015 Å
• α: 81.027 ± 0.002°
• β: 83.319 ± 0.002°
• γ: 85.407 ± 0.002°
• Cell volume: 1292.5 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200165
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No