Information card for entry 1542685

Structure parameters

• Formula: C14 H12 N2 O S
• Calculated formula: C14 H12 N2 O S
• SMILES: s1c2ccc(OC)cc2nc1Nc1ccccc1
• Title of publication: Ruthenium Catalyzed Intramolecular C-S Coupling Reactions: Synthetic Scope and Mechanistic Insight.
• Authors of publication: Sharma, Shivani; Pathare, Ramdas S.; Maurya, Antim K.; Gopal, Kandasamy; Roy, Tapta Kanchan; Sawant, Devesh M.; Pardasani, Ram T.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 356 - 359
• a: 13.1514 ± 0.0009 Å
• b: 12.8014 ± 0.0009 Å
• c: 7.2224 ± 0.0006 Å
• α: 90°
• β: 105.094 ± 0.002°
• γ: 90°
• Cell volume: 1173.99 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No