Information card for entry 7208823

Structure parameters

• Formula: C22 H18 N2 O3 S
• Calculated formula: C22 H18 N2 O3 S
• SMILES: c1(c(cccc1)S(=O)(=O)C)C#Cc1c(cccc1N)NC(=O)c1ccccc1
• Title of publication: Investigating the influence of the sulfur oxidation state on solid state conformation
• Authors of publication: Daly, Carla A.; Eccles, Kevin S.; Bateman, Lorraine M.; O' Boyle, Noel M.; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 7848
• a: 10.511 ± 0.002 Å
• b: 34.171 ± 0.008 Å
• c: 11.778 ± 0.003 Å
• α: 90°
• β: 113.517 ± 0.005°
• γ: 90°
• Cell volume: 3879 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No