Information card for entry 4032061

Structure parameters

• Formula: C45 H45 Br N10 O3 S
• Calculated formula: C45 H45 Br N10 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(c2ccccc32)CC)cc1.N#CC.N#CC.N#CC.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(c2ccccc32)CC)cc1.N#CC.N#CC.N#CC
• 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: 10.2603 ± 0.0005 Å
• b: 11.415 ± 0.0006 Å
• c: 36.6392 ± 0.0019 Å
• α: 90°
• β: 94.683 ± 0.001°
• γ: 90°
• Cell volume: 4276.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No