Information card for entry 7131139

Structure parameters

• Chemical name: 3ha-OH
• Formula: C27 H18 O S
• Calculated formula: C27 H18 O S
• SMILES: S1c2c(c3c(c4c2cccc4)cccc3)C(O)(c2ccccc2)c2c1cccc2
• Title of publication: Rapid access to polycyclic thiopyrylium compounds from unfunctionalized aromatics by thia-APEX reaction.
• Authors of publication: Kawahara, Kou P.; Ito, Hideto; Itami, Kenichiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 9
• Pages of publication: 1157 - 1160
• a: 12.4701 ± 0.0003 Å
• b: 13.9402 ± 0.0003 Å
• c: 22.0459 ± 0.0005 Å
• α: 86.3365 ± 0.0019°
• β: 81.0292 ± 0.0018°
• γ: 87.2974 ± 0.0017°
• Cell volume: 3775.06 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1005
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No