Information card for entry 4023417

Structure parameters

• Formula: C13 H11 N O3
• Calculated formula: C13 H11 N O3
• SMILES: N1([C@@H](c2ccccc2)COC1=O)C(=O)C1C=C1
• Title of publication: Synthesis of Stable Derivatives of Cycloprop-2-ene Carboxylic Acid
• Authors of publication: Ni Yan; Xiaozhong Liu; Mahesh K. Pallerla; Joseph M. Fox
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4283 - 4286
• a: 8.2085 ± 0.0013 Å
• b: 7.4494 ± 0.0012 Å
• c: 9.1771 ± 0.0014 Å
• α: 90°
• β: 101.037 ± 0.002°
• γ: 90°
• Cell volume: 550.79 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No