Information card for entry 2001549

Structure parameters

• Chemical name: Cis,anti,cis-8-methoxytricyclo[6.3.0.0^2,7^]undecan-2,3-diol
• Formula: C12 H20 O3
• Calculated formula: C12 H20 O3
• SMILES: CO[C@]12CCC[C@@H]2[C@@]2([C@H]1CCC[C@H]2O)O
• Title of publication: Synthesis and structure of strained polycyclic cyclobutane-containing derivatives
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Brosse, N.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1388 - 1392
• a: 8.573 ± 0.001 Å
• b: 10.628 ± 0.001 Å
• c: 6.544 ± 0.001 Å
• α: 90°
• β: 105.55 ± 0.01°
• γ: 90°
• Cell volume: 574.42 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.1219
• Goodness-of-fit parameter for all reflections: 0.944
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No