Information card for entry 1553473

Structure parameters

• Formula: C25 H17 N O S
• Calculated formula: C25 H17 N O S
• SMILES: S(C1=C(C(=O)c2c1nc1c(c2)cccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Pd catalyzed facile synthesis of cyclopenta[b]quinolin-1-one via sequential Sonogashira coupling and annulation. An unusual mode of ring closure, using sulphur as a soft nucleophile
• Authors of publication: Singh, Radhey M.; Kumar, Ritush; Bharadwaj, Kishor Chandra; Gupta, Tanu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1100
• a: 5.4373 ± 0.0006 Å
• b: 22.5643 ± 0.0019 Å
• c: 15.678 ± 0.003 Å
• α: 90°
• β: 91.295 ± 0.01°
• γ: 90°
• Cell volume: 1923 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1745
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No