Information card for entry 1564396

Structure parameters

• Formula: C11 H19 I2 N O3
• Calculated formula: C11 H19 I2 N O3
• SMILES: IC[C@H]1N(C[C@@](O)(C1)CI)C(=O)OC(C)(C)C.IC[C@@H]1N(C[C@](O)(C1)CI)C(=O)OC(C)(C)C
• Title of publication: Oxa-spirocycles: synthesis, properties and applications
• Authors of publication: Fominova, Kateryna; Diachuk, Taras; Granat, Dmitry; Savchuk, Taras; Vilchynskyi, Vladyslav; Svitlychnyi, Oleksiy; Meliantsev, Vladyslav; Kovalchuk, Igor; Litskan, Eduard; Levterov, Vadym V.; Badlo, Valentyn R.; Vaskevych, Ruslan I.; Vaskevych, Alla I.; Bolbut, Andrii V.; Semeno, Volodymyr V.; Iminov, Rustam; Shvydenko, Kostiantyn; Kuznetsova, Anastasiia S.; Dmytriv, Yurii V.; Vysochyn, Daniil; Ripenko, Vasyl; Tolmachev, Andrei A.; Pavlova, Olexandra; Kuznietsova, Halyna; Pishel, Iryna; Borysko, Petro; Mykhailiuk, Pavel K.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.8354 ± 0.001 Å
• b: 5.8785 ± 0.0004 Å
• c: 18.7559 ± 0.0012 Å
• α: 90°
• β: 98.683 ± 0.004°
• γ: 90°
• Cell volume: 1616.95 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No