Information card for entry 7156481

Structure parameters

• Common name: 2i
• Chemical name: N-Phenyl-N'-isopropyl-6-phenyl-2-iminotetrahydro-1,3-thiazin-4-one
• Formula: C19 H20 N2 O S
• Calculated formula: C19 H20 N2 O S
• Title of publication: Umpolung cyclization reaction of N-cinnamoylthioureas in the presence of DBU.
• Authors of publication: Saito, Rei; Uemura, Naohiro; Ishikawa, Hiroki; Magara, Akina; Yoshida, Yasushi; Mino, Takashi; Kasashima, Yoshio; Sakamoto, Masami
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 7910 - 7919
• a: 13.0104 ± 0.0007 Å
• b: 5.4301 ± 0.0003 Å
• c: 24.2997 ± 0.0015 Å
• α: 90°
• β: 101.772 ± 0.004°
• γ: 90°
• Cell volume: 1680.61 ± 0.17 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No