Information card for entry 7109697

Structure parameters

• Formula: C33 H33 Cl2 F3 N2 O5 S
• Calculated formula: C33 H33 Cl2 F3 N2 O5 S
• Title of publication: Benzyne-benzyne-RNC or CO triple sequential insertion into the Pd-C bond: synthesis of ten-membered N-heterocycles through stable ten- and eleven-membered palladacycles
• Authors of publication: Maria-Jose Oliva-Madrid; Isabel Saura-Llamas; Delia Bautista; Jose Vicente
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7997
• a: 17.0215 ± 0.0008 Å
• b: 12.175 ± 0.0005 Å
• c: 15.8959 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3294.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: highbrilliancemicrofocussealedtubeMoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No