Information card for entry 8106074

Structure parameters

• Formula: C22 H31 N5 O4 S2
• Calculated formula: C22 H31 N5 O4 S2
• SMILES: S(C)C(=S)N/N=C\1c2cc(OC)ccc2N(C1=O)CCN1CCN(CC1)C(=O)OC(C)(C)C
• Title of publication: Crystal structure of tert-butyl (Z)-4-(2-(5-methoxy-3-(2-((methylthio)carbonothioyl)hydrazono)-2-oxoindolin-1-yl)ethyl)piperazine-1-carboxylate, C22H31N5O4S2
• Authors of publication: Li, Xin-Hong; Qin, Zhao-Xian; Cao, Sheng-Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 133 - 135
• a: 9.0366 ± 0.0001 Å
• b: 10.3253 ± 0.0002 Å
• c: 14.9997 ± 0.0002 Å
• α: 72.79 ± 0.001°
• β: 82.301 ± 0.001°
• γ: 71.08 ± 0.001°
• Cell volume: 1263.54 ± 0.03 ų
• Cell temperature: 271.2 ± 0.2 K
• Ambient diffraction temperature: 271.2 ± 0.2 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: 0.0499
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No