Information card for entry 4032704

Structure parameters

• Formula: C9 H12 F N O3
• Calculated formula: C9 H12 F N O3
• SMILES: N1(C2(CC(F)(C2)C1)C(=O)OC)C(=O)C
• Title of publication: Peptidyl-Prolyl Model Study: How Does the Electronic Effect Influence the Amide Bond Conformation?
• Authors of publication: Mykhailiuk, Pavel K.; Kubyshkin, Vladimir; Bach, Thorsten; Budisa, Nediljko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 8831 - 8841
• a: 7.54257 ± 0.00009 Å
• b: 12.11651 ± 0.00015 Å
• c: 10.64996 ± 0.00013 Å
• α: 90°
• β: 95.459 ± 0.0012°
• γ: 90°
• Cell volume: 968.88 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No