Information card for entry 1549586

Structure parameters

• Common name: 4-Chloronaphthalen-1-yl tosylate
• Chemical name: 4-Chloronaphthalen-1-yl 4-methylbenzenesulfonate
• Formula: C17 H13 Cl O3 S
• Calculated formula: C17 H13 Cl O3 S
• SMILES: S(=O)(=O)(Oc1ccc(Cl)c2ccccc12)c1ccc(cc1)C
• Title of publication: 4-Chloronaphthalen-1-yl 4-methylbenzenesulfonate
• Authors of publication: Piontek, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180889
• a: 13.1301 ± 0.0003 Å
• b: 11.9592 ± 0.0002 Å
• c: 10.3738 ± 0.0003 Å
• α: 90°
• β: 112.041 ± 0.003°
• γ: 90°
• Cell volume: 1509.9 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0326
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes