Information card for entry 2021783

Structure parameters

• Chemical name: (2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methyl-7-(5-methylisoxazol-3-yl)cyclohexanespiro-3'-(1,2,4,5,7-tetraoxazocane)
• Formula: C16 H26 N2 O5
• Calculated formula: C16 H26 N2 O5
• SMILES: O1OCN(c2noc(c2)C)COOC21[C@@H](CC[C@H](C2)C)C(C)C
• Title of publication: How the oxazole fragment influences the conformation of the tetraoxazocane ring in a cyclohexanespiro-3'-(1,2,4,5,7-tetraoxazocane): single-crystal X-ray and theoretical study
• Authors of publication: Khalilov, Leonard M.; Mescheryakova, Ekaterina S.; Bikmukhametov, Kamil Sh.; Makhmudiyarova, Nataliya N.; Shangaraev, Kamil R.; Tulyabaev, Arthur R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• a: 6.4074 ± 0.0004 Å
• b: 8.1772 ± 0.0008 Å
• c: 16.3291 ± 0.0009 Å
• α: 90°
• β: 99.241 ± 0.005°
• γ: 90°
• Cell volume: 844.45 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes