Information card for entry 4034518

Structure parameters

• Formula: C9 H16 Cl N O
• Calculated formula: C9 H16 Cl N O
• SMILES: [Cl-].[NH2+]1C[C@@]23[C@](CCC2)(C1)COC3
• Title of publication: Far Away from Flatland. Synthesis and Molecular Structure of Dihetera[3.3.<i>n</i>]propellanes and Trihetera[3.3.<i>n</i>]propellanes: Advanced Analogues of Morpholine/Piperazine.
• Authors of publication: Sokolenko, Yevhenii M.; Yurov, Yevhen Yu; Vashchenko, Bohdan V.; Hryshchuk, Oleksandr V.; Filimonova, Yuliia; Ostapchuk, Eugeniy N.; Artemenko, Artem; Zaremba, Oleg V.; Grygorenko, Oleksandr O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13908 - 13921
• a: 7.468 ± 0.003 Å
• b: 10.606 ± 0.006 Å
• c: 12.627 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1000.1 ± 0.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No