Information card for entry 4517020

Structure parameters

• Formula: C38 H36 N2 O7
• Calculated formula: C38 H36 N2 O7
• SMILES: N1=C(OC(=O)C21C(c1ccc(OC)cc1)C1(N=C(OC1=O)c1ccccc1)C2c1ccc(OC)cc1)c1ccccc1.O(CC)CC
• 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: 11.2185 ± 0.0003 Å
• b: 13.1576 ± 0.0004 Å
• c: 13.44 ± 0.0005 Å
• α: 111.204 ± 0.003°
• β: 93.969 ± 0.003°
• γ: 112.787 ± 0.003°
• Cell volume: 1653.87 ± 0.12 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: 0.0421
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No