Information card for entry 7155239

Structure parameters

• Chemical name: (3R,14R,16S,E)-16-(tert-butyl)-3,8,14-trimethyl-1-oxa-8-azacyclohexadec-10-ene-2,9-dione
• Formula: C21 H37 N O3
• Calculated formula: C21 H37 N O3
• SMILES: O=C1N(CCCC[C@H](C(=O)O[C@@H](C[C@@H](CC/C=C/1)C)C(C)(C)C)C)C
• Title of publication: Synthesis and biological evaluation of palmyrolide A macrocycles as sodium channel blockers towards neuroprotection.
• Authors of publication: Philkhana, Satish Chandra; Mehrotra, Suneet; Murray, Thomas F.; Reddy, D. Srinivasa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 36
• Pages of publication: 8457 - 8473
• a: 5.615 ± 0.003 Å
• b: 10.654 ± 0.005 Å
• c: 35.955 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2150.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.618
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No