Information card for entry 7248724

Structure parameters

• Formula: C14 H13 N3 O2 S
• Calculated formula: C14 H13 N3 O2 S
• Title of publication: Crystal Engineering for Intramolecular π—π Stacking: Effect of Substitution of Electron Donating and Withdrawing Group on Molecular Geometry in Conformationally Flexible Sulfoesters and Sulfonamides
• Authors of publication: Shaikh, Samir R.; Gawade, Rupesh L.; Dabke, Niteen B.; Dash, Soumya Ranjan; Vanka, Kumar; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• 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