Information card for entry 4037033

Structure parameters

• Formula: C21 H17 Br N2 O3 S
• Calculated formula: C21 H17 Br N2 O3 S
• SMILES: Brc1ccc2N(C(=O)C3(c2c1)C(=N\c1ccccc1)\SC=C3C(=O)OC)CC
• Title of publication: Synthesis of Spirocyclic Oxindole Dihydrothiophenes by DBU-Catalyzed [3 + 2] Annulation of Morita-Baylis-Hillman Carbonates with Isothiocyanates.
• Authors of publication: Zhao, Yuan-Yuan; Zhao, Shuai; Xie, Ji-Kang; Hu, Xiu-Qin; Xu, Peng-Fei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10532 - 10537
• a: 10.5994 ± 0.0011 Å
• b: 11.0901 ± 0.0013 Å
• c: 18.718 ± 0.002 Å
• α: 81.304 ± 0.009°
• β: 87.027 ± 0.009°
• γ: 73.828 ± 0.01°
• Cell volume: 2088.8 ± 0.4 ų
• Cell temperature: 293.64 ± 0.1 K
• Ambient diffraction temperature: 293.64 ± 0.1 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: 0.2332
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No