Information card for entry 7152536

Structure parameters

• Formula: C18 H16 Br N O S
• Calculated formula: C18 H16 Br N O S
• SMILES: N1(C(=O)C(SC=C1C)c1ccc(cc1)Br)Cc1ccccc1
• Title of publication: Unexpected reactivity of diaryl α-diketones with thiazolium carbenes: discovery of a novel multicomponent reaction for the facile synthesis of 1,4-thiazin-3-ones.
• Authors of publication: Bertolasi, Valerio; Bortolini, Olga; Donvito, Adelaide; Fantin, Giancarlo; Fogagnolo, Marco; Giovannini, Pier Paolo; Massi, Alessandro; Pacifico, Salvatore
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 32
• Pages of publication: 6579 - 6586
• a: 12.0158 ± 0.0005 Å
• b: 9.3261 ± 0.0004 Å
• c: 14.7056 ± 0.0006 Å
• α: 90°
• β: 98.3 ± 0.003°
• γ: 90°
• Cell volume: 1630.66 ± 0.12 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No