Information card for entry 4026799

Structure parameters

• Formula: C14 H19 N O5 S
• Calculated formula: C14 H19 N O5 S
• SMILES: C1[C@@H](C)OC[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(cc1)C
• Title of publication: Stereoselective Synthesis of C-Substituted Morpholine Derivatives using Reductive Etherification Reaction: Total Synthesis of Chelonin C
• Authors of publication: Santosh J. Gharpure; J. V. K. Prasad
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 10325 - 10331
• a: 9.6498 ± 0.0005 Å
• b: 9.7688 ± 0.0004 Å
• c: 16.9162 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1594.64 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No