Information card for entry 7156486

Structure parameters

• Common name: 2j
• Chemical name: N-Phenyl-N'-benzyl-6-phenyl-2-iminotetrahydro-1,3-thiazin-4-one
• Formula: C23 H20 N2 O S
• Calculated formula: C23 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: 13.613 ± 0.002 Å
• b: 5.3251 ± 0.0009 Å
• c: 26.026 ± 0.004 Å
• α: 90°
• β: 95.958 ± 0.003°
• γ: 90°
• Cell volume: 1876.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0974
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No