Information card for entry 4034520

Structure parameters

• Formula: C6 H12 Cl N O
• Calculated formula: C6 H12 Cl N O
• SMILES: C1[NH2+]C[C@@H]2[C@H]1COC2.[Cl-]
• 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: 6.9635 ± 0.0002 Å
• b: 6.8977 ± 0.0002 Å
• c: 14.8768 ± 0.0004 Å
• α: 90°
• β: 95.7031 ± 0.0018°
• γ: 90°
• Cell volume: 711.03 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No