Information card for entry 7248715

Structure parameters

• Formula: C14 H14 Cl N O2 S
• Calculated formula: C14 H14 Cl N O2 S
• SMILES: Clc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
• 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: 26.5795 ± 0.0011 Å
• b: 5.7691 ± 0.0002 Å
• c: 9.0833 ± 0.0004 Å
• α: 90°
• β: 98.991 ± 0.001°
• γ: 90°
• Cell volume: 1375.72 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No