Information card for entry 1508233

Structure parameters

• Formula: C11 H16 Cl N3 O2 S
• Calculated formula: C11 H16 Cl N3 O2 S
• SMILES: ClS(=O)(=O)c1ccc(cc1N=NN(CC)CC)C
• Title of publication: Guided desaturation of unactivated aliphatics.
• Authors of publication: Voica, Ana-Florina; Mendoza, Abraham; Gutekunst, Will R.; Fraga, Jorge Otero; Baran, Phil S.
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 629 - 635
• a: 8.2757 ± 0.0011 Å
• b: 16.992 ± 0.002 Å
• c: 9.7999 ± 0.0013 Å
• α: 90°
• β: 93.804 ± 0.002°
• γ: 90°
• Cell volume: 1375 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No