Information card for entry 7151260

Structure parameters

• Formula: C17 H25 N O
• Calculated formula: C17 H25 N O
• SMILES: c1(ccccc1)[C@H](C)NC(=O)/C=C/[C@@H](C)CCCC
• Title of publication: Synthesis of the C1-C16 fragment of ionomycin using a neutral (eta3-allyl)iron complex.
• Authors of publication: Cooksey, John P.; Kocienski, Philip J.; Li, Ying-fa; Schunk, Stefan; Snaddon, Thomas N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 17
• Pages of publication: 3325 - 3336
• a: 11.2621 ± 0.0011 Å
• b: 5.2062 ± 0.0005 Å
• c: 14.3092 ± 0.0014 Å
• α: 90°
• β: 109.094 ± 0.005°
• γ: 90°
• Cell volume: 792.83 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0338
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No