Information card for entry 1503819

Structure parameters

• Common name: tu2155R
• Chemical name: 4-Benzyl 6-ethyl 5-benzyl-7-(4-methoxyphenyl)-8-oxo-4,4a,5,6,7,8,8a,9- octahydrofuro[3,2-g]isoquinoline-4,6-dicarboxylate
• Formula: C36 H35 N O7
• Calculated formula: C36 H35 N O7
• SMILES: o1ccc2[C@H]([C@@H]3[C@H]([C@@H](N(C(=O)[C@H]3Cc12)c1ccc(cc1)OC)C(=O)OCC)Cc1ccccc1)C(=O)OCc1ccccc1.o1ccc2[C@@H]([C@H]3[C@@H]([C@H](N(C(=O)[C@@H]3Cc12)c1ccc(cc1)OC)C(=O)OCC)Cc1ccccc1)C(=O)OCc1ccccc1
• Title of publication: Skeletally diverse small molecules using a build/couple/pair strategy.
• Authors of publication: Uchida, Takuya; Rodriquez, Manuela; Schreiber, Stuart L.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1559 - 1562
• a: 14.0673 ± 0.0002 Å
• b: 10.6189 ± 0.0002 Å
• c: 20.0375 ± 0.0003 Å
• α: 90°
• β: 91.632 ± 0.001°
• γ: 90°
• Cell volume: 2991.97 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0963
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No