Information card for entry 1512331

Structure parameters

• Formula: C26 H37 N2 O3.5 S
• Calculated formula: C26 H37 N2 O3.5 S
• SMILES: [C@H]12C[C@@H]3CC[C@@]1(CS(=O)(=O)N2C(=O)[C@H]1[C@@H](C=CCCN1C)c1ccccc1)C3(C)C.O(CC)CC
• Title of publication: Stereoselective Synthesis of Functionalized Cyclic Amino Acid Derivatives via a [2,3]-Stevens Rearrangement and Ring-Closing Metathesis
• Authors of publication: Nash, Aaron; Soheili, Arash; Tambar, Uttam K.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4770
• a: 17.591 ± 0.004 Å
• b: 7.9204 ± 0.0017 Å
• c: 18.104 ± 0.003 Å
• α: 90°
• β: 104.474 ± 0.017°
• γ: 90°
• Cell volume: 2442.3 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No