Information card for entry 7206446

Structure parameters

• Formula: C15 H7 Cl N2 O
• Calculated formula: C15 H7 Cl N2 O
• SMILES: Clc1cc2nc3c(nc2cc1)C(=O)c1c3cccc1
• 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: 13.4701 ± 0.0015 Å
• b: 3.835 ± 0.0005 Å
• c: 25.5 ± 0.002 Å
• α: 90°
• β: 117.94 ± 0.002°
• γ: 90°
• Cell volume: 1163.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1814
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2202
• Weighted residual factors for all reflections included in the refinement: 0.2515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No