Information card for entry 7111856

Structure parameters

• Formula: C13 H16 N2 O3
• Calculated formula: C13 H16 N2 O3
• SMILES: n1oc(c2c1[C@@H](N(C2=O)C(=O)/C=C/C)C(C)C)C
• Title of publication: New routes towards reutericyclin analogues
• Authors of publication: Raymond C. F. Jones; James P. Bullous; Carole C. M. Law; Mark R. J. Elsegood
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1588
• a: 6.9698 ± 0.0012 Å
• b: 9.5108 ± 0.0016 Å
• c: 19.233 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1274.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No