Information card for entry 4518772

Structure parameters

• Formula: C19 H25 N5 O6
• Calculated formula: C19 H25 N5 O6
• Title of publication: The ¹H NMR Spectroscopic Effect of Steric Compression Is Found in [3.3.1]Oxa- and Azabicycles and Their Analogues.
• Authors of publication: Zeng, Ziyu; Kociok-Köhn, Gabriele; Woodman, Timothy J.; Rowan, Michael G.; Blagbrough, Ian S.
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 12769 - 12786
• a: 8.2535 ± 0.0002 Å
• b: 14.1548 ± 0.0004 Å
• c: 18.1606 ± 0.0007 Å
• α: 100.206 ± 0.003°
• β: 99.075 ± 0.003°
• γ: 102.165 ± 0.002°
• Cell volume: 1998.79 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No