Information card for entry 7054439

Structure parameters

• Formula: C8 H13 N O3
• Calculated formula: C8 H13 N O3
• SMILES: O=C1CCCCC(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: 5.2735 ± 0.0002 Å
• b: 8.6164 ± 0.0004 Å
• c: 9.3766 ± 0.0004 Å
• α: 97.6974 ± 0.0018°
• β: 93.5064 ± 0.0018°
• γ: 95.8677 ± 0.0019°
• Cell volume: 418.8 ± 0.03 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: 0.0522
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9467
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No