Information card for entry 7021006

Structure parameters

• Formula: C20 H20 N2 O4
• Calculated formula: C20 H20 N2 O4
• SMILES: C(=O)(OCC)/C(c1ccccc1)=N\N=C(/C(=O)OCC)c1ccccc1
• Title of publication: Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study.
• Authors of publication: Rivilla, Ivan; Sameera, W. M. C.; Alvarez, Eleuterio; Díaz-Requejo, M Mar; Maseras, Feliu; Pérez, Pedro J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 12
• Pages of publication: 4132 - 4138
• a: 8.8616 ± 0.0005 Å
• b: 11.3859 ± 0.0006 Å
• c: 9.53 ± 0.0005 Å
• α: 90°
• β: 98.222 ± 0.001°
• γ: 90°
• Cell volume: 951.67 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No