Information card for entry 7054445

Structure parameters

• Formula: C8 H11 N O3
• Calculated formula: C8 H11 N O3
• SMILES: C1(=O)C=CCCC(C(=O)OC)N1
• Title of publication: Conformational studies on substituted ε-caprolactams by X-ray crystallography and NMR spectroscopy
• Authors of publication: Gruber, Tobias; Thompson, Amber L.; Odell, Barbara; Bombicz, Petra; Schofield, Christopher J.
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 12
• Pages of publication: 5905
• a: 6.2079 ± 0.0004 Å
• b: 7.7139 ± 0.0007 Å
• c: 8.6278 ± 0.0008 Å
• α: 82.686 ± 0.008°
• β: 88.718 ± 0.007°
• γ: 89.279 ± 0.006°
• Cell volume: 409.68 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0124
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No