Information card for entry 7157677

Structure parameters

• Formula: C27 H27 Br N8 O5 S
• Calculated formula: C27 H27 Br N8 O5 S
• SMILES: Brc1ccc2N(C(=O)[C@]3(N(C[C@H]([C@]43SC3=NN[C@@H]5N(C(=O)N([C@@H]5N3C4=O)C)C)c3ccc(N(=O)=O)cc3)C)c2c1)CC.Brc1ccc2N(C(=O)[C@@]3(N(C[C@@H]([C@@]43SC3=NN[C@H]5N(C(=O)N([C@H]5N3C4=O)C)C)c3ccc(N(=O)=O)cc3)C)c2c1)CC
• Title of publication: Diastereodivergent synthesis of dispiroheterocyclic structures comprising pyrrolidinyloxindole and imidazothiazolotriazine moieties.
• Authors of publication: Izmest'ev, Alexei N.; Gazieva, Galina A.; Karnoukhova, Valentina A.; Kravchenko, Angelina N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 35
• Pages of publication: 6905 - 6911
• a: 9.7202 ± 0.0014 Å
• b: 11.6843 ± 0.0016 Å
• c: 24.726 ± 0.004 Å
• α: 90°
• β: 93.705 ± 0.003°
• γ: 90°
• Cell volume: 2802.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No