Information card for entry 4025621

Structure parameters

• Formula: C13 H25 N O4 S
• Calculated formula: C13 H25 N O4 S
• SMILES: S(=O)(N[C@H]([C@@H]1OC(O[C@H]1CO)(C)C)C=C)C(C)(C)C
• Title of publication: Practical Enantiospecific Synthesis of an Orthogonally Protected 1,4-trans-1,5-cis- 4,5-Diamino-2-cyclopenten-1-ol Derivative
• Authors of publication: Bing Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6012 - 6015
• a: 8.548 ± 0.0003 Å
• b: 19.9436 ± 0.0008 Å
• c: 9.6298 ± 0.0004 Å
• α: 90°
• β: 95.535 ± 0.001°
• γ: 90°
• Cell volume: 1634.01 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No