Information card for entry 7218335

Structure parameters

• Formula: C25 H18 Br N3 O4 S
• Calculated formula: C25 H18 Br N3 O4 S
• SMILES: Brc1cccc([C@@H]2Oc3c([C@H]4[C@@]5(NC(=S)[C@@]24N(=O)=O)C(=O)N(c2c5cccc2)C)cccc3)c1
• Title of publication: Organocatalytic Domino Michael/Cyclization Reaction: Efficient Synthesis of Multi-functionalized Tetracyclic Spirooxindoles with Multiple Stereocenters
• Authors of publication: Xie, Jian-Wu; Fu, Zu-Kang; Pan, Jin-Yun; Xu, Dong-Cheng
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.8034 ± 0.001 Å
• b: 9.521 ± 0.0013 Å
• c: 30.485 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2264.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No