Information card for entry 4032060

Structure parameters

• Formula: C40 H39 Br2 N7 O4 S2
• Calculated formula: C38 H33 Br2 N7 O3 S
• SMILES: Brc1ccc([C@H]2[C@@]3(SC4=N[C@@]5(N(C(=O)N([C@@]5(NN4C3=O)c3ccccc3)C)C)c3ccccc3)[C@]3(N(C2)C)C(=O)N(c2ccc(Br)cc32)C)cc1.Brc1ccc([C@@H]2[C@]3(SC4=N[C@]5(N(C(=O)N([C@]5(NN4C3=O)c3ccccc3)C)C)c3ccccc3)[C@@]3(N(C2)C)C(=O)N(c2ccc(Br)cc32)C)cc1
• Title of publication: An effective one-pot access to polynuclear dispiroheterocyclic structures comprising pyrrolidinyloxindole and imidazothiazolotriazine moieties via a 1,3-dipolar cycloaddition strategy
• Authors of publication: Izmest’ev, Alexei N; Gazieva, Galina A.; Sigay, Natalya V.; Serkov, Sergei A.; Karnoukhova, Valentina A.; Kachala, Vadim V.; Shashkov, Alexander S.; Zanin, Igor E.; Kravchenko, Angelina N.; Makhova, Nina N.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 2240
• a: 17.5326 ± 0.0019 Å
• b: 20.845 ± 0.002 Å
• c: 22.514 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8228.1 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No