Information card for entry 4515998

Structure parameters

• Formula: C13 H18 N4 S
• Calculated formula: C13 H18 N4 S
• SMILES: S=c1n(nnn1C(c1c(cc(cc1C)C)C)C)C
• Title of publication: Iodine-Catalyzed Chemoselective Hydroamination Reaction Using 5-Mercaptotetrazoles Derivatives.
• Authors of publication: Siddaraju, Yogesh; Prabhu, Kandikere Ramaiah
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 4908 - 4917
• a: 7.72 ± 0.004 Å
• b: 8.727 ± 0.005 Å
• c: 11.731 ± 0.006 Å
• α: 82.547 ± 0.013°
• β: 79.592 ± 0.013°
• γ: 67.366 ± 0.012°
• Cell volume: 715.9 ± 0.7 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No