Information card for entry 7239012

Structure parameters

• Chemical name: N,N-Dimethyl-O-((N',N'-di-Boc)-2-aminopropyl) thionocarbamate compound 37
• Formula: C16 H30 N2 O5 S
• Calculated formula: C16 H30 N2 O5 S
• Title of publication: Activation and regioselectivity of five-membered cyclic thionocarbamates to nucleophilic attack
• Authors of publication: Awheda, Ismail; Saygili, Nezire; Garner, A. Christopher; Wallis, John D.
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 47
• Pages of publication: 24997
• a: 5.9611 ± 0.0002 Å
• b: 19.2487 ± 0.0006 Å
• c: 17.6222 ± 0.0005 Å
• α: 90°
• β: 94.909 ± 0.003°
• γ: 90°
• Cell volume: 2014.61 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No