Information card for entry 2202958

Structure parameters

• Chemical name: ethyl 5-oxotricyclo[4.3.1.1^3,8^]undecane-4-carboxylate difluoroborate
• Formula: C14 H19 B F2 O3
• Calculated formula: C14 H19 B F2 O3
• SMILES: [C@@H]12CC3C4C(=[O][B](OC=4C(C[C@H](C1)C3)C2)(F)F)OCC.[C@H]12CC3C4C(=[O][B](OC=4C(C[C@@H](C1)C3)C2)(F)F)OCC
• Title of publication: Ethyl (<i>O</i>‒<i>B</i>)-5-(difluoroboryloxy)tricyclo[4.3.1.1^3,8^]undecane-4-carboxylate
• Authors of publication: Argay, Gyula; Kálmán, Alajos; Bernáth, Gábor; Cs. Gyarmati, Zsuzsanna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1554 - o1555
• a: 7.169 ± 0.001 Å
• b: 8.049 ± 0.001 Å
• c: 11.858 ± 0.001 Å
• α: 89.06 ± 0.01°
• β: 83.36 ± 0.01°
• γ: 87.22 ± 0.01°
• Cell volume: 678.82 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes