Information card for entry 4023418

Structure parameters

• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: C1(=O)N(c2c(cccc2)O1)C(=O)C1[C@@H]2[C@@H]3C=C[C@H]([C@H]12)C3
• 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: 10.66 ± 0.004 Å
• b: 10.239 ± 0.004 Å
• c: 11.556 ± 0.004 Å
• α: 90°
• β: 102.173 ± 0.004°
• γ: 90°
• Cell volume: 1233 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.04
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No