Information card for entry 7159045

Structure parameters

• Common name: Psammaplin B
• Chemical name: (E)-3-(3'-bromo-4'-hydroxyphenyl)-2-(hydroxyimino)-N-(2''-thiocyanatoethyl)proppanamide ethyl acetate
• Formula: C16 H20 Br N3 O5 S
• Calculated formula: C16 H20 Br N3 O5 S
• Title of publication: Complementary mechanochemical and biphasic approaches for the synthesis of organic thiocyanates using hexacyanoferrates as non-toxic cyanide sources.
• Authors of publication: Grundke, Caroline; Groß, Jonathan; Vierengel, Nina; Sirleaf, Jason; Schmitz, Matthias; Krieger, Leonie; Opatz, Till
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 644 - 650
• a: 19.976 ± 0.0012 Å
• b: 6.7233 ± 0.0003 Å
• c: 14.7489 ± 0.001 Å
• α: 90°
• β: 100.337 ± 0.005°
• γ: 90°
• Cell volume: 1948.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0619
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No