Information card for entry 7154387

Structure parameters

• Formula: C17 H13 Cl N2 O4
• Calculated formula: C17 H13 Cl N2 O4
• SMILES: Clc1ncc2n(c(cc2c1)C(=O)OC)C(=O)OCc1ccccc1
• Title of publication: Mild one-pot Horner-Wadsworth-Emmons olefination and intramolecular N-arylation for the syntheses of indoles, all regio-isomeric azaindoles, and thienopyrroles.
• Authors of publication: Choi, Ji Hye; Lim, Hwan Jung
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 5131 - 5138
• a: 8.7022 ± 0.0001 Å
• b: 21.4243 ± 0.0003 Å
• c: 8.404 ± 0.0001 Å
• α: 90°
• β: 103.488 ± 0.001°
• γ: 90°
• Cell volume: 1523.61 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0361
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No