Information card for entry 1508912

Structure parameters

• Formula: C22 H17 N3 O6
• Calculated formula: C22 H17 N3 O6
• SMILES: c1(ccc(cc1)[C@@]12[C@H](C(=C(c3ccccc3)O2)C(=O)OCC)C(=C(O1)N)C#N)N(=O)=O.c1(ccc(cc1)[C@]12[C@@H](C(=C(c3ccccc3)O2)C(=O)OCC)C(=C(O1)N)C#N)N(=O)=O
• 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: 10.9383 ± 0.0018 Å
• b: 9.6552 ± 0.0016 Å
• c: 19.32 ± 0.003 Å
• α: 90°
• β: 104.308 ± 0.003°
• γ: 90°
• Cell volume: 1977.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No