Information card for entry 2229250

Structure parameters

• Chemical name: Methyl 2-{2-[(<i>E</i>)-(2-hydroxy-3- methoxybenzylidene)amino]ethylamino}cyclopentene-1-carbodithioate
• Formula: C17 H22 N2 O2 S2
• Calculated formula: C17 H22 N2 O2 S2
• SMILES: S(C)C(=S)C1=C(NCC/N=C/c2c(O)c(OC)ccc2)CCC1
• Title of publication: Methyl 2-{2-[(<i>E</i>)-(2-hydroxy-3-methoxybenzylidene)amino]ethylamino}cyclopentene-1-carbodithioate
• Authors of publication: Menati, Saeid; Kakanejadi, Ali; Taeb, Abbas; Bruno, Giuseppe; Amiri Rudbari, Hadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o535
• a: 7.7933 ± 0.0002 Å
• b: 10.3486 ± 0.0002 Å
• c: 11.9532 ± 0.0003 Å
• α: 108.038 ± 0.001°
• β: 93.349 ± 0.001°
• γ: 100.296 ± 0.001°
• Cell volume: 895.19 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes