Information card for entry 4023270

Structure parameters

• Formula: C12 H16 N6 O2 S2
• Calculated formula: C12 H16 N6 O2 S2
• SMILES: C(=O)([C@]12C(=S)N(C)C([C@]2(C(=O)NC)C(=S)N(C1=N)C)=N)NC.C(=O)([C@@]12C(=S)N(C)C([C@@]2(C(=O)NC)C(=S)N(C1=N)C)=N)NC
• 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: 8.9295 ± 0.0007 Å
• b: 9.8336 ± 0.0007 Å
• c: 10.2935 ± 0.0008 Å
• α: 77.045 ± 0.001°
• β: 87.322 ± 0.001°
• γ: 64.734 ± 0.001°
• Cell volume: 795.36 ± 0.1 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: 0.0569
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No