Information card for entry 7159401

Structure parameters

• Formula: C23 H22 N2 O2 S
• Calculated formula: C23 H22 N2 O2 S
• SMILES: S(c1ccc(c2nc3c(cn2)cccc3)c(c1)C1=C(O)CC(CC1=O)(C)C)C
• Title of publication: Ru(II) catalyzed chelation assisted C(sp²)-H bond functionalization along with concomitant (4 + 2) annulation.
• Authors of publication: Sarkar, Anindita; Saha, Moumita; Das, Asish R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 27
• Pages of publication: 5567 - 5586
• a: 8.8223 ± 0.0007 Å
• b: 11.0053 ± 0.0008 Å
• c: 11.6572 ± 0.0008 Å
• α: 111.556 ± 0.003°
• β: 101.505 ± 0.003°
• γ: 99.774 ± 0.003°
• Cell volume: 994.15 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No