Information card for entry 7218336

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@@]2(N(=O)=O)C(=S)N[C@]24c4ccccc4N(C2=O)C)cccc3)c1.Brc1cccc([C@H]2Oc3c([C@H]4[C@]2(N(=O)=O)C(=S)N[C@@]24c4ccccc4N(C2=O)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: 9.0285 ± 0.0003 Å
• b: 9.3506 ± 0.0003 Å
• c: 14.1171 ± 0.0005 Å
• α: 107.993 ± 0.002°
• β: 99.488 ± 0.002°
• γ: 93.745 ± 0.002°
• Cell volume: 1109.39 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No