Information card for entry 4023419

Structure parameters

• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: C1(=O)N(c2c(cccc2)O1)C(=O)C1[C@@H]2[C@@H]3C=C[C@H]([C@H]12)CC3
• 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: 19.998 ± 0.004 Å
• b: 8.236 ± 0.0017 Å
• c: 17.648 ± 0.004 Å
• α: 90°
• β: 115.157 ± 0.002°
• γ: 90°
• Cell volume: 2631 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1047
• 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