Information card for entry 7054441

Structure parameters

• Formula: C13 H21 N O5
• Calculated formula: C13 H21 N O5
• SMILES: O=C1CCCCC(C(=O)OC)N1C(=O)OC(C)(C)C
• 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: 6.27304 ± 0.00011 Å
• b: 8.13334 ± 0.00011 Å
• c: 27.281 ± 0.0005 Å
• α: 90°
• β: 91.0045 ± 0.0016°
• γ: 90°
• Cell volume: 1391.68 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9877
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No