Information card for entry 1503782

Structure parameters

• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: c1cccc2c1c(C(=O)OCC)[nH]c2C(C)C
• Title of publication: Orthogonal synthesis of isoindole and isoquinoline derivatives from organic azides.
• Authors of publication: Hui, Benjamin Wei-Qiang; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 729 - 732
• a: 9.029 ± 0.0003 Å
• b: 15.9351 ± 0.0004 Å
• c: 9.0668 ± 0.0003 Å
• α: 90°
• β: 108.686 ± 0.001°
• γ: 90°
• Cell volume: 1235.75 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No