Information card for entry 1570478

Structure parameters

• Common name: Fixolide 4-methylthiosemicarbazone
• Chemical name: 2-{1-[(6<i>R</i>,<i>S</i>)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-<i>N</i>-methylhydrazinecarboamide
• Formula: C20 H31 N3 S
• Calculated formula: C20 H31 N3 S
• Title of publication: 2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide
• Authors of publication: Melo, Ana Paula Lopes de; Flores, Alex Fabiani Claro; Bresolin, Leandro; Tirloni, Bárbara; Oliveira, Adriano Bof de
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 11
• Pages of publication: x231020
• a: 5.867 ± 0.003 Å
• b: 11.79 ± 0.004 Å
• c: 27.983 ± 0.009 Å
• α: 90°
• β: 94.907 ± 0.014°
• γ: 90°
• Cell volume: 1928.5 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1261
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No