Information card for entry 7131566

Structure parameters

• Formula: C17 H22 N2 O3
• Calculated formula: C17 H22 N2 O3
• SMILES: O=C1N2CCCCC(N(CC1)C(=O)OCc1ccccc1)C2
• Title of publication: Modular synthesis of bicyclic twisted amides and anilines.
• Authors of publication: Hindle, Alexandra; Baj, Krzysztof; Iggo, Jonathan A.; Cox, Daniel J.; Pask, Christopher M.; Nelson, Adam; Marsden, Stephen P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 41
• Pages of publication: 6239 - 6242
• a: 12.1041 ± 0.001 Å
• b: 11.5162 ± 0.0009 Å
• c: 10.8177 ± 0.0008 Å
• α: 90°
• β: 95.407 ± 0.007°
• γ: 90°
• Cell volume: 1501.2 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0913
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No