Information card for entry 7248724

Structure parameters

• Formula: C14 H13 N3 O2 S
• Calculated formula: C14 H13 N3 O2 S
• SMILES: S(=O)(=O)(NCCc1ncccc1)c1ccc(cc1)C#N
• 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: 14.7745 ± 0.0004 Å
• b: 6.9327 ± 0.0002 Å
• c: 14.9312 ± 0.0004 Å
• α: 90°
• β: 118.484 ± 0.001°
• γ: 90°
• Cell volume: 1344.23 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No