Information card for entry 1515222

Structure parameters

• Formula: C28 H28 N4 O5
• Calculated formula: C28 H28 N4 O5
• SMILES: c1(ccc(cc1)C(=O)OC[C@H](C)[C@H]1N(c2ccccc2)C(=O)[C@@]2(CCCN12)Cc1ccccn1)N(=O)=O
• Title of publication: Molecular scaffolds with remote directing groups for selective palladium-catalyzed C–H bond functionalizations
• Authors of publication: Stache, Erin E.; Seizert, Curtis A.; Ferreira, Eric M.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1623
• a: 8.5307 ± 0.0004 Å
• b: 9.5523 ± 0.0005 Å
• c: 30.0128 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2445.7 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No