Information card for entry 4032062

Structure parameters

• Formula: C30 H32 N8 O5 S
• Calculated formula: C30 H32 N8 O5 S
• SMILES: S1C2=N[C@@H]3N(C(=O)N([C@@H]3NN2C(=O)[C@@]21[C@@H](CN([C@@]12C(=O)N(c2ccccc12)CC=C)C)c1ccc(N(=O)=O)cc1)CC)CC.S1C2=N[C@H]3N(C(=O)N([C@H]3NN2C(=O)[C@]21[C@H](CN([C@]12C(=O)N(c2ccccc12)CC=C)C)c1ccc(N(=O)=O)cc1)CC)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: 15.7105 ± 0.0006 Å
• b: 13.4273 ± 0.0005 Å
• c: 15.0819 ± 0.0005 Å
• α: 90°
• β: 112.995 ± 0.001°
• γ: 90°
• Cell volume: 2928.71 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No