Information card for entry 4023264

Structure parameters

• Formula: C17 H19 N3 O2.25 S2
• Calculated formula: C16.875 H15 N3 O2.125 S2
• Title of publication: A Rich Array of Reactions of Cyanomonothiocarbonylmalonamides RNHCSCH(CN)CONHR' and Their Thioenols RNHC(SH)=C(CN)CONHR'
• Authors of publication: Ahmad Basheer; Zvi Rappoport
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1386 - 1396
• a: 8.7559 ± 0.0007 Å
• b: 14.7605 ± 0.0011 Å
• c: 15.6666 ± 0.0012 Å
• α: 64.859 ± 0.001°
• β: 77.852 ± 0.002°
• γ: 83.937 ± 0.002°
• Cell volume: 1791.6 ± 0.2 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 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: 0.1724
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2303
• Weighted residual factors for all reflections included in the refinement: 0.2785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No