Information card for entry 4021617

Structure parameters

• Formula: C32 H43 N2 O9 P
• Calculated formula: C32 H43 N2 O9 P
• SMILES: P(=O)(OC)(OC)[C@H]1N([C@@H](C[C@@H]([C@H]1CCN1C(=O)c2cccc3cccc(C1=O)c23)CC(C)C)C(=O)OC)C(=O)OC(C)(C)C
• Title of publication: Design and Synthesis of Diversely Substituted Azacyclic Inhibitors of Endothelin Converting Enzyme
• Authors of publication: Stephen Hanessian; Cécile Gauchet; Guillaume Charron; Julien Marin; Philippe Nakache
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2760 - 2778
• a: 12.4409 ± 0.0002 Å
• b: 6.8426 ± 0.0001 Å
• c: 19.0551 ± 0.0003 Å
• α: 90°
• β: 93.003 ± 0.001°
• γ: 90°
• Cell volume: 1619.9 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No