Information card for entry 7116515

Structure parameters

• Chemical name: 3-(Dodecane-1-thiyl)-4-(hydroxymethyl)-2,2,5,5-tetramethyl-1-pyrrolinoxyl
• Formula: C21 H40 N O2 S
• Calculated formula: C21 H40 N O2 S
• SMILES: S(CCCCCCCCCCCC)C1=C(CO)C([N](=O)C1(C)C)(C)C
• Title of publication: Controlling biofilms on cultural materials: the role of 3-(dodecane-1-thiyl)-4-(hydroxymethyl)-2,2,5,5-tetramethyl-1-pyrrolinoxyl
• Authors of publication: Stefanie-Ann Alexander; Emma M. Rouse; Jonathan M. White; Nicole Tse; Caroline Kyi; Carl H. Schiesser
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3355
• a: 5.8562 ± 0.0003 Å
• b: 8.0977 ± 0.0004 Å
• c: 23.1501 ± 0.0011 Å
• α: 84.648 ± 0.004°
• β: 86.401 ± 0.004°
• γ: 84.429 ± 0.004°
• Cell volume: 1086.27 ± 0.09 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0548
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No