Information card for entry 7239010

Structure parameters

• Chemical name: (+/-)N-(t-Butoxycarbonyl)-O-(2',2'-dimethylpropanethiocarbonyl)-alaninol compound 35
• Formula: C13 H25 N O3 S
• Calculated formula: C13 H25 N O3 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: 11.4804 ± 0.0003 Å
• b: 9.954 ± 0.0003 Å
• c: 28.7919 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3290.22 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No