Information card for entry 7125902

Structure parameters

• Formula: C28 H27 N O6 S
• Calculated formula: C28 H27 N O6 S
• Title of publication: Exploration of flow reaction conditions using machine-learning for enantioselective organocatalyzed Rauhut-Currier and [3+2] annulation sequence.
• Authors of publication: Kondo, Masaru; Wathsala, H. D. P.; Sako, Makoto; Hanatani, Yutaro; Ishikawa, Kazunori; Hara, Satoshi; Takaai, Takayuki; Washio, Takashi; Takizawa, Shinobu; Sasai, Hiroaki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1259 - 1262
• a: 9.34005 ± 0.00017 Å
• b: 9.81274 ± 0.00018 Å
• c: 26.8301 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2459.02 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0393
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No