Information card for entry 4030958

Structure parameters

• Formula: C25 H27 N O3 S
• Calculated formula: C25 H27 N O3 S
• SMILES: S(=O)(=O)(N1[C@H](CO[C@@](c2ccccc2)(C1)C)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Synthesis of Five-, Six-, and Seven-Membered 1,3- and 1,4-Heterocyclic Compounds via Intramolecular Hydroalkoxylation/Hydrothioalkoxylation of Alkenols/Thioalkenols.
• Authors of publication: Deka, Manash J.; Indukuri, Kiran; Sultana, Sabera; Borah, Madhurjya; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4349 - 4359
• a: 7.2875 ± 0.0003 Å
• b: 10.6142 ± 0.0004 Å
• c: 14.7414 ± 0.0006 Å
• α: 90°
• β: 91.936 ± 0.004°
• γ: 90°
• Cell volume: 1139.61 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No