Information card for entry 7218810

Structure parameters

• Chemical name: N-Adamantan-1-yl-4-methyl-benzenesulfonamide
• Formula: C17 H23 N O2 S
• Calculated formula: C17 H23 N O2 S
• SMILES: S(=O)(=O)(NC12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C
• Title of publication: Adamantane derivatives of sulfonamide molecular crystals: structure, sublimation thermodynamic characteristics, molecular packing, and hydrogen bond networks
• Authors of publication: Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Proshin, Alexey N.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 753
• a: 11.189 ± 0.002 Å
• b: 6.536 ± 0.0013 Å
• c: 21.527 ± 0.004 Å
• α: 90°
• β: 102.41 ± 0.03°
• γ: 90°
• Cell volume: 1537.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No