Information card for entry 7248723

Structure parameters

• Formula: C15 H16 O3 S
• Calculated formula: C15 H16 O3 S
• SMILES: S(=O)(=O)(OCCc1ccccc1)c1ccc(cc1)C
• Title of publication: Crystal engineering for intramolecular π–π stacking: effect of substitution of electron-donating and electron-withdrawing groups on the molecular geometry in conformationally flexible Sulfoesters and sulfonamides
• Authors of publication: Shaikh, Samir R.; Gawade, Rupesh L.; Dabke, Niteen B.; Dash, Soumya R.; Vanka, Kumar; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 26
• Pages of publication: 3557 - 3573
• a: 7.3793 ± 0.0006 Å
• b: 8.1389 ± 0.0007 Å
• c: 24.315 ± 0.002 Å
• α: 85.636 ± 0.005°
• β: 89.814 ± 0.005°
• γ: 74.498 ± 0.004°
• Cell volume: 1402.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1373
• Residual factor for significantly intense reflections: 0.1224
• Weighted residual factors for significantly intense reflections: 0.3
• Weighted residual factors for all reflections included in the refinement: 0.3076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No