Information card for entry 7200168

Structure parameters

• Formula: C15 H10 O S
• Calculated formula: C15 H10 O S
• SMILES: S=c1oc(cc2ccccc12)c1ccccc1
• 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: 3.8992 ± 0.0005 Å
• b: 15.2947 ± 0.0018 Å
• c: 19.007 ± 0.002 Å
• α: 90°
• β: 92.701 ± 0.002°
• γ: 90°
• Cell volume: 1132.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No