Information card for entry 1547168

Structure parameters

• Formula: C21 H25 N O3 S
• Calculated formula: C21 H25 N O3 S
• SMILES: S(=O)(=O)(/N=C1/c2ccccc2CC[C@@H]1[C@H](O)c1ccccc1)C(C)(C)C.S(=O)(=O)(/N=C/1[C@@H](CCc2ccccc12)[C@@H](O)c1ccccc1)C(C)(C)C
• Title of publication: Stereodivergent Synthesis of Pseudotabersonine Alkaloids.
• Authors of publication: Kazak, Mihail; Priede, Martins; Shubin, Kirill; Bartrum, Hannah E.; Poisson, Jean-François; Suna, Edgars
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5356 - 5359
• a: 12.5138 ± 0.0003 Å
• b: 17.6266 ± 0.0004 Å
• c: 19.7375 ± 0.0004 Å
• α: 90°
• β: 117.443 ± 0.001°
• γ: 90°
• Cell volume: 3863.7 ± 0.15 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1297
• 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