Information card for entry 4115818

Structure parameters

• Formula: C12 H20 O4
• Calculated formula: C13 H20 O3
• SMILES: O1[C@@]2(CCC[C@@](C2)([C@]1(C)CC)C(=C)O)CO.O1[C@]2(CCC[C@](C2)([C@@]1(C)CC)C(=C)O)CO
• Title of publication: Tubular Hydrogen-Bonded Networks Sustained by Water Molecules
• Authors of publication: Héctor Carrasco; Concepción Foces-Foces; Cirilo Pérez; Matías L. Rodríguez; Julio D. Martín
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11970 - 11981
• a: 7.173 ± 0.003 Å
• b: 7.998 ± 0.002 Å
• c: 10.514 ± 0.002 Å
• α: 82.88 ± 0.02°
• β: 88.25 ± 0.02°
• γ: 83.06 ± 0.03°
• Cell volume: 594.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No