Information card for entry 7206447

Structure parameters

• Formula: C22 H19 N O9
• Calculated formula: C22 H19 N O9
• SMILES: N(C1=C(C(=O)OC1)C1(O)C(=O)c2c(C1=O)cccc2)c1c(O)ccc(c1)C(=O)O.OCC
• Title of publication: [4+2+1] Domino cyclization in water for chemo- and regioselective synthesis of spiro-substituted benzo[b]furo[3,4-e][1,4]diazepine derivatives
• Authors of publication: Cheng, Chuang; Jiang, Bo; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: Green Chemistry
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2107
• a: 14.9522 ± 0.0015 Å
• b: 18.8553 ± 0.0019 Å
• c: 7.6472 ± 0.0006 Å
• α: 90°
• β: 102.114 ± 0.002°
• γ: 90°
• Cell volume: 2108 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1682
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No