Information card for entry 2213234

Structure parameters

• Chemical name: Methyl N'-(17β-hydroxyandrost-1-en-3-ylidene)hydrazinedithiocarboxylate
• Formula: C21 H32 N2 O S2
• Calculated formula: C21 H32 N2 O S2
• SMILES: S(C(=S)NN=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C)C
• Title of publication: Methyl <i>N</i>'-(17β-hydroxyandrost-1-en-3-ylidene)hydrazinedithiocarboxylate
• Authors of publication: Li-Ming Zhang; Wei-Xiao Hu; Chun-Nian Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2467 - o2468
• a: 9.8693 ± 0.001 Å
• b: 11.7844 ± 0.0012 Å
• c: 18.0029 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2093.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes