Information card for entry 7154369

Structure parameters

• Formula: C34 H55 Cl N6 O11
• Calculated formula: C34 H55 Cl N6 O11
• SMILES: O=C1N2[C@@H](CC[C@@H]2CC[C@H]1NC(=O)[C@H]1N2[C@H](CC1)CC[C@@H](NC(=O)OC(C)(C)C)C2=O)C(=O)OC.O=C1N2[C@@H](CC[C@H]1[NH3+])CC[C@H]2C(=O)OC.[Cl-].O
• Title of publication: Synthesis and evaluation of a (3R,6S,9S)-2-oxo-1-azabicyclo[4.3.0]nonane scaffold as a mimic of Xaa-trans-Pro in poly-l-proline type II helix conformation.
• Authors of publication: Aillard, Boris; Kilburn, Jeremy D.; Blaydes, Jeremy P.; Tizzard, Graham J.; Findlow, Stuart; Werner, Jörn M; Bloodworth, Sally
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4562 - 4569
• a: 13.568 ± 0.015 Å
• b: 7.443 ± 0.007 Å
• c: 19.72 ± 0.02 Å
• α: 90°
• β: 105.441 ± 0.009°
• γ: 90°
• Cell volume: 1920 ± 3 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: 0.1527
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No