Information card for entry 1505337

Structure parameters

• Formula: C27 H28 Cl N2 O5
• Calculated formula: C27 H29 Cl N2 O5
• SMILES: Clc1ccc([C@@H](N2C[C@@]3(C[C@@H]4[C@@]3(CC2=O)c2ccc(OC)cc2OC4=O)C)C(=O)NC(C)C)cc1.Clc1ccc([C@H](N2C[C@]3(C[C@H]4[C@]3(CC2=O)c2ccc(OC)cc2OC4=O)C)C(=O)NC(C)C)cc1
• Title of publication: Synthesis of novel and uniquely shaped 3-azabicyclo[4.2.0]octan-4-one derivatives by sequential Ugi/[2+2] ene-enone photocycloadditions.
• Authors of publication: Akritopoulou-Zanze, Irini; Whitehead, Alan; Waters, Jan E.; Henry, Rodger F.; Djuric, Stevan W.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1299 - 1302
• a: 12.239 ± 0.007 Å
• b: 22.483 ± 0.012 Å
• c: 9.188 ± 0.005 Å
• α: 90°
• β: 103.324 ± 0.012°
• γ: 90°
• Cell volume: 2460 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3085
• Residual factor for significantly intense reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.3103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No