Information card for entry 4023260

Structure parameters

• Formula: C7 H9 N3 O S
• Calculated formula: C7 H9 N3 O S
• SMILES: C1(SNC(=O)C=1C#N)NC(C)C
• 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: 10.2996 ± 0.0007 Å
• b: 7.2768 ± 0.0005 Å
• c: 12.645 ± 0.0008 Å
• α: 90°
• β: 98.972 ± 0.001°
• γ: 90°
• Cell volume: 936.12 ± 0.11 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No