Information card for entry 7157702

Structure parameters

• Chemical name: PF1022A
• Formula: C53 H80 N4 O13
• Calculated formula: C53 H80 N4 O13
• Title of publication: Connecting the conformational behavior of cyclic octadepsipeptides with their ionophoric property and membrane permeability.
• Authors of publication: Stadelmann, Thomas; Subramanian, Govindan; Menon, Sanjay; Townsend, Chad E.; Lokey, R. Scott; Ebert, Marc-Olivier; Riniker, Sereina
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 36
• Pages of publication: 7110 - 7126
• a: 14.4086 ± 0.0001 Å
• b: 13.7833 ± 0.0001 Å
• c: 14.4694 ± 0.0001 Å
• α: 90°
• β: 110.157 ± 0.001°
• γ: 90°
• Cell volume: 2697.59 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No