Information card for entry 4031848

Structure parameters

• Formula: C18 H14 N4 O2 S
• Calculated formula: C18 H14 N4 O2 S
• SMILES: S(c1c(N(=O)=O)cccc1)c1cccc2CCN(c12)c1ncccn1
• Title of publication: Rh(III)-Catalyzed C7-Thiolation and Selenation of Indolines.
• Authors of publication: Xie, Wucheng; Li, Bin; Wang, Baiquan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 396 - 403
• a: 7.6059 ± 0.0018 Å
• b: 8.2702 ± 0.0018 Å
• c: 13.411 ± 0.003 Å
• α: 92.066 ± 0.002°
• β: 102.639 ± 0.005°
• γ: 101.285 ± 0.004°
• Cell volume: 804.5 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0331
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No