Information card for entry 4517022

Structure parameters

• Formula: C38 H34 Cl4 N2 O8
• Calculated formula: C38 H34 Cl4 N2 O8
• SMILES: O=C1OC(=NC21C(c1ccc(OC)c(OC)c1)C1(N=C(OC1=O)c1ccccc1)C2c1cc(OC)c(OC)cc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• 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: 13.9228 ± 0.0005 Å
• b: 17.8301 ± 0.0006 Å
• c: 16.472 ± 0.0007 Å
• α: 90°
• β: 111.643 ± 0.005°
• γ: 90°
• Cell volume: 3800.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No