Information card for entry 7161109

Structure parameters

• Formula: C13 H22 N2 O3
• Calculated formula: C13 H22 N2 O3
• Title of publication: Cyclooctadiene-Derived Cage-Divergent Synthesis of Heteroadamantanes and Alternative Polycyclic Systems
• Authors of publication: Lysenko, Vladyslav; Popov, Ioann O.; Slobodyanyuk, Evgeniy Y.; Rusanov, Eduard; Pashenko, Olexandr Ye.; Volochnyuk, Dmitriy M.; Ryabukhin, Serhiy V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 11.3355 ± 0.0003 Å
• b: 11.1067 ± 0.0002 Å
• c: 12.0599 ± 0.0003 Å
• α: 90°
• β: 117.267 ± 0.0015°
• γ: 90°
• Cell volume: 1349.63 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No