Information card for entry 7248713

Structure parameters

• Formula: C15 H17 N O2 S
• Calculated formula: C15 H17 N O2 S
• 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: 15.27 ± 0.004 Å
• b: 5.4721 ± 0.0015 Å
• c: 17.456 ± 0.005 Å
• α: 90°
• β: 109.587 ± 0.008°
• γ: 90°
• Cell volume: 1374.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.3133
• Weighted residual factors for all reflections included in the refinement: 0.3314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No