Information card for entry 4034511

Structure parameters

• Formula: C21 H15 Br O2
• Calculated formula: C21 H15 Br O2
• SMILES: Brc1cc2[C@H]([C@H](C(=O)c3ccccc3)Oc2cc1)c1ccccc1.Brc1cc2[C@@H]([C@@H](C(=O)c3ccccc3)Oc2cc1)c1ccccc1
• Title of publication: Catalyst-Free Synthesis of 2,3-Dihydrobenzofurans via a Formal [4+1] Annulation of Propargylamines with Sulfur Ylides.
• Authors of publication: He, Xinwei; Xie, Mengqing; Tang, Qiang; Zuo, Youpeng; Li, Ruxue; Shang, Yongjia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11623 - 11638
• a: 7.9383 ± 0.0011 Å
• b: 9.6261 ± 0.0013 Å
• c: 12.0805 ± 0.0017 Å
• α: 82.961 ± 0.002°
• β: 75.096 ± 0.002°
• γ: 69.699 ± 0.002°
• Cell volume: 836.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No