Information card for entry 4517021

Structure parameters

• Formula: C34 H26 N2 O4
• Calculated formula: C34 H26 N2 O4
• SMILES: C1(=O)C2(C(c3ccccc3C)C3(C(=O)OC(=N3)c3ccccc3)C2c2ccccc2C)N=C(O1)c1ccccc1
• Title of publication: Metal-Free [2 + 2]-Photocycloaddition of (Z)-4-Aryliden-5(4H)-Oxazolones as Straightforward Synthesis of 1,3-Diaminotruxillic Acid Precursors: Synthetic Scope and Mechanistic Studies
• Authors of publication: García-Montero, Angel; Rodriguez, Antonio M.; Juan, Alberto; Velders, Aldrik H.; Denisi, Antonio; Jiménez-Osés, Gonzalo; Gómez-Bengoa, Enrique; Cativiela, Carlos; Gómez, Maria Victoria; Urriolabeitia, Esteban P.
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 8370
• a: 7.5802 ± 0.0004 Å
• b: 9.6279 ± 0.0006 Å
• c: 10.5678 ± 0.0009 Å
• α: 69.46 ± 0.007°
• β: 73.023 ± 0.006°
• γ: 68.198 ± 0.005°
• Cell volume: 658.87 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No