Information card for entry 4518776

Structure parameters

• Formula: C13 H22 Cl N O3
• Calculated formula: C13 H22 Cl N O3
• SMILES: O=C(OCC)[C@]12CCC[C@H](C1=O)C[NH+](C2)CC.[Cl-].O=C(OCC)[C@@]12CCC[C@@H](C1=O)C[NH+](C2)CC.[Cl-]
• 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: 14.0556 ± 0.0003 Å
• b: 8.4265 ± 0.0002 Å
• c: 23.4225 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.15 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No