Information card for entry 1508913

Structure parameters

• Formula: C22 H17 Br N2 O4
• Calculated formula: C22 H17 Br N2 O4
• SMILES: Brc1ccc(cc1)[C@@]12[C@@H](C(=C(N)O1)C#N)C(=C(c1ccccc1)O2)C(=O)OCC.Brc1ccc(cc1)[C@]12[C@H](C(=C(N)O1)C#N)C(=C(c1ccccc1)O2)C(=O)OCC
• Title of publication: Highly Efficient Synthesis of 3a,6a-Dihydrofuro[2,3-b]furans via a Novel Bicyclization.
• Authors of publication: Shu, Wen-Ming; Yang, Yan; Zhang, Dong-Xue; Wu, Liu-Ming; Zhu, Yan-Ping; Yin, Guo-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 456 - 459
• a: 10.877 ± 0.003 Å
• b: 9.556 ± 0.003 Å
• c: 19.596 ± 0.006 Å
• α: 90°
• β: 106.11°
• γ: 90°
• Cell volume: 1956.8 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No