Information card for entry 1556008

Structure parameters

• Formula: C29.5 H29 Cl N2 O3 S
• Calculated formula: C29.5 H29 Cl N2 O3 S
• Title of publication: Modular Two-Step Approach for the Stereodivergent Synthesis of 1,3-Diamines with Three Continuous Stereocenters.
• Authors of publication: Halli, Juliette; Bolte, Michael; Bats, Jan; Manolikakes, Georg
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 674 - 677
• a: 18.4813 ± 0.0006 Å
• b: 18.4813 ± 0.0006 Å
• c: 16.4257 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4858.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No