Information card for entry 1502152

Structure parameters

• Formula: C14 H19 N3 O2 S
• Calculated formula: C14 H19 N3 O2 S
• SMILES: S(=O)(=O)(n1nncc1CCCCC)c1ccc(C)cc1
• Title of publication: Selective formation of 1,5-substituted sulfonyl triazoles using acetylides and sulfonyl azides.
• Authors of publication: Meza-Aviña, Maria Elena; Patel, Mudita Kishor; Lee, Cylivia B.; Dietz, Thomas J.; Croatt, Mitchell P.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 2984 - 2987
• a: 8.1392 ± 0.001 Å
• b: 9.2199 ± 0.0011 Å
• c: 10.1987 ± 0.0012 Å
• α: 101.018 ± 0.001°
• β: 99.441 ± 0.001°
• γ: 93.082 ± 0.001°
• Cell volume: 738.19 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No