Information card for entry 4516930

Structure parameters

• Formula: C14 H16 Br N O2
• Calculated formula: C14 H16 Br N O2
• SMILES: Brc1cc2c(N(C(=O)C32OC(C)(C)CC3)C)cc1
• Title of publication: Green Method To Preparing Oxindole-Fused Spirotetrahydrofuran Scaffolds through Methanesulfonic Acid-Catalyzed Cyclization Reactions of 3-Allyl-3-hydroxy-2-oxindole in Water.
• Authors of publication: Zhang, Jie-Huan; Wang, Ru-Bing; Li, De-Feng; Zhao, Li-Ming
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 7022 - 7028
• a: 9.2162 ± 0.0018 Å
• b: 11.9031 ± 0.0018 Å
• c: 12.665 ± 0.002 Å
• α: 90°
• β: 95.002 ± 0.015°
• γ: 90°
• Cell volume: 1384.1 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 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: 0.1689
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No