Information card for entry 4021615

Structure parameters

• Formula: C16 H28 N O7 P
• Calculated formula: C16 H28 N O7 P
• SMILES: P(=O)(OC)(OC)[C@H]1N([C@@H](C[C@H]1CC=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: 8.7276 ± 0.0001 Å
• b: 10.6514 ± 0.0001 Å
• c: 21.8479 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2031.01 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No