Information card for entry 1549435

Structure parameters

• Formula: C21 H30 N2 O
• Calculated formula: C21 H30 N2 O
• SMILES: O=C(N(C1CCN(CCC23CC(C2)C3)CC1)c1ccccc1)CC
• Title of publication: Synthesis and applications of highly functionalized 1-halo-3-substituted bicyclo[1.1.1]pentanes.
• Authors of publication: Caputo, Dimitri F. J.; Arroniz, Carlos; Dürr, Alexander B; Mousseau, James J.; Stepan, Antonia F.; Mansfield, Steven J.; Anderson, Edward A.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5295 - 5300
• a: 14.727 ± 0.0003 Å
• b: 5.7756 ± 0.0001 Å
• c: 21.9219 ± 0.0005 Å
• α: 90°
• β: 92.4149 ± 0.0018°
• γ: 90°
• Cell volume: 1862.96 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0408
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9976
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No