Information card for entry 7129932

Structure parameters

• Formula: C25 H29 N3 O S
• Calculated formula: C25 H29 N3 O S
• Title of publication: Ir-catalyzed cyclization of α,ω-dienes with an N-methyl group via two C–H activation steps
• Authors of publication: Tanaka, Katsumasa; Hattori, Hiroshi; Yabe, Ryota; Nishimura, Takahiro
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.764 ± 0.003 Å
• b: 15.357 ± 0.005 Å
• c: 18.436 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2198.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No