Information card for entry 7221831

Structure parameters

• Chemical name: (1R,2R,6R,8S,10R,14S)-5,7,9,11- tetraoxatetracyclo[6.6.0.0^{2,6}.0^{10,14}] tetradecan-4- one
• Formula: C10 H12 O5
• Calculated formula: C10 H12 O5
• SMILES: C1(=O)C[C@H]2[C@H](O[C@H]3[C@@H]2[C@@H]2CCO[C@@H]2O3)O1
• Title of publication: The distinctively singular self-assembly of a “molecular stair”: observation of a quadrilateral C‒H⋯O hydrogen bonding cycle in the crystal structure of a tetracyclic oligo-tetrahydrofuran
• Authors of publication: Rashid, Showkat; Bhat, Bilal A.; Sen, Saikat; Mehta, Goverdhan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 87
• Pages of publication: 70899
• a: 6.0046 ± 0.0006 Å
• b: 6.0046 ± 0.0006 Å
• c: 45.98 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1435.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No