Information card for entry 7109080

Structure parameters

• Formula: C20 H35 N O3
• Calculated formula: C20 H35 N O3
• SMILES: O=C1[C@H](CCC=CN(C(=O)CCC[C@@H](C[C@@H](C(C)(C)C)O1)C)C)C
• Title of publication: Synthesis of palmyrolide A and its cis-isomer and mechanistic insight into trans-cis isomerisation of the enamide macrocycle
• Authors of publication: Satish Chandra Philkhana; B. Seetharamsingh; Yuvraj B. Dangat; Kumar Vanka; D. Srinivasa Reddy
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3342
• a: 6.7242 ± 0.0003 Å
• b: 15.1813 ± 0.0007 Å
• c: 19.2667 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1966.79 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7109079
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No