Information card for entry 7200166

Structure parameters

• Common name: 3-(4-methoxyphenyl)-1H-isochromene-1-thione
• Formula: C16 H12 O2 S
• Calculated formula: C16 H12 O2 S
• SMILES: S=c1oc(cc2ccccc12)c1ccc(OC)cc1
• 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: 7.5948 ± 0.0014 Å
• b: 10.988 ± 0.002 Å
• c: 15.526 ± 0.003 Å
• α: 90°
• β: 96.149 ± 0.003°
• γ: 90°
• Cell volume: 1288.2 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No