Information card for entry 4518771

Structure parameters

• Formula: C19 H25 N5 O6
• Calculated formula: C19 H25 N5 O6
• SMILES: O=C(OCC)[C@@]12/C(=N/Nc3c(N(=O)=O)cc(N(=O)=O)cc3)[C@H](CN(CC)C2)CCC1.O=C(OCC)[C@]12/C(=N/Nc3c(N(=O)=O)cc(N(=O)=O)cc3)[C@@H](CN(CC)C2)CCC1
• 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: 26.8708 ± 0.0018 Å
• b: 7.3323 ± 0.0007 Å
• c: 20.6528 ± 0.0014 Å
• α: 90°
• β: 95.548 ± 0.006°
• γ: 90°
• Cell volume: 4050.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No