Information card for entry 4024444

Structure parameters

• Formula: C16 H26 N2 O3 S
• Calculated formula: C16 H26 N2 O3 S
• SMILES: S(=O)(NC(c1cnccc1)CCC1OCCCO1)C(C)(C)C
• Title of publication: An Improved Synthesis of (\±)-N'-Nitrosonornicotine 5'-Acetate
• Authors of publication: Gwendolyn A. Marriner; Sean M. Kerwin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2891 - 2892
• a: 9.9862 ± 0.0005 Å
• b: 10.0925 ± 0.0005 Å
• c: 17.6731 ± 0.001 Å
• α: 103.933 ± 0.002°
• β: 91.236 ± 0.002°
• γ: 92.306 ± 0.002°
• Cell volume: 1726.49 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No