Information card for entry 7248721

Structure parameters

• Formula: C13 H13 Br N2 O2 S
• Calculated formula: C13 H13 Br N2 O2 S
• SMILES: Brc1ccc(S(=O)(=O)NCCc2ncccc2)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: 5.5952 ± 0.0002 Å
• b: 12.3194 ± 0.0004 Å
• c: 20.3022 ± 0.0007 Å
• α: 88.811 ± 0.001°
• β: 85.772 ± 0.001°
• γ: 76.874 ± 0.001°
• Cell volume: 1359.14 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No