Information card for entry 2201092

Structure parameters

• Chemical name: Benzenesulfonyl(1-hydroxy-1,2-dihydronaphthalen-2-yl)acetonitrile
• Formula: C18 H15 N O3 S
• Calculated formula: C18 H15 N O3 S
• SMILES: S(=O)(=O)([C@@H]([C@@H]1[C@@H](O)c2c(C=C1)cccc2)C#N)c1ccccc1.S(=O)(=O)([C@H]([C@H]1[C@H](O)c2c(C=C1)cccc2)C#N)c1ccccc1
• Title of publication: Benzenesulfonyl(1-hydroxy-1,2-dihydronaphthalen-2-yl)acetonitrile
• Authors of publication: Lough, Alan J.; Fagnou, Keith; Lautens, Mark
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o664 - o665
• a: 10.6135 ± 0.0006 Å
• b: 12.6606 ± 0.0008 Å
• c: 23.328 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3134.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes