Information card for entry 2215610

Structure parameters

• Common name: 2,7-Norbornanediol-pyrocatechol-<i>spiro</i>-orthocarbonate
• Chemical name: Norbornane-2,7-diyl 1',2'-phenylene orthocarbonate
• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: O1C2(O[C@@H]3[C@@H]4[C@H]1C[C@H]3CC4)Oc1c(O2)cccc1.O1C2(O[C@H]3[C@H]4[C@@H]1C[C@@H]3CC4)Oc1c(O2)cccc1
• Title of publication: Norbornane-2,7-diyl 1',2'-phenylene orthocarbonate
• Authors of publication: Betz, Richard; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3933 - o3933
• a: 6.0509 ± 0.0002 Å
• b: 18.125 ± 0.0006 Å
• c: 10.3711 ± 0.0003 Å
• α: 90°
• β: 95.689 ± 0.002°
• γ: 90°
• Cell volume: 1131.82 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes