Information card for entry 7159168

Structure parameters

• Formula: C44 H43 N3 O5 S
• Calculated formula: C44 H43 N3 O5 S
• SMILES: C1[C@@]23CS(=O)(=O)N(C(=O)[C@@H]4[C@@]5(C(=O)N(c6c5cccc6)Cc5ccccc5)[C@]5(N6[C@H]4CCCC6)c4cccc6c4c(C5=O)ccc6)[C@@H]2C[C@H](C3(C)C)C1
• Title of publication: Regioselective synthesis of enantiopure 1,2- and 1,3-dispirooxindoles along with a DFT study.
• Authors of publication: Asmari Bardazard, Kamal; Shahrestani, Naeimeh; Zamani, Amirhosein; Eskandari, Mehdi; Jadidi, Khosrow; Hamzehloueian, Mahshid; Notash, Behrouz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 2143 - 2161
• a: 10.491 ± 0.002 Å
• b: 11.952 ± 0.002 Å
• c: 29.973 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3758.3 ± 1.2 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: 0.1096
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No