Information card for entry 2022636

Structure parameters

• Formula: C20 H22 Cl2 N2 O4
• Calculated formula: C20 H22 Cl2 N2 O4
• SMILES: C12(CCCCC1)OO[C@H]([C@H](Nc1ccc(cc1)Cl)OO2)Nc1ccc(cc1)Cl.C12(CCCCC1)OO[C@@H]([C@@H](Nc1ccc(cc1)Cl)OO2)Nc1ccc(cc1)Cl
• Title of publication: Twist-chair conformation of the tetraoxepane ring remains unchanged in tetraoxaspirododecane diamines
• Authors of publication: Khalilov, Leonard M.; Mescheryakova, Ekaterina S.; Bikmukhametov, Kamil Sh.; Makhmudiyarova, Natalia N.; Shangaraev, Kamil R.; Tulyabaev, Arthur R.
• Journal of publication: Acta Crystallographica, Section C: Structural Chemistry
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 276 - 286
• a: 10.5362 ± 0.0009 Å
• b: 9.4705 ± 0.0006 Å
• c: 20.3165 ± 0.0017 Å
• α: 90°
• β: 99.462 ± 0.008°
• γ: 90°
• Cell volume: 1999.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1008
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes