Information card for entry 2215710

Structure parameters

• Common name: 2,2,3,3-Tetramethylbutane-2,3-diyl 1',2'-phenylene orthocarbonate
• Chemical name: 2,3-Dimethylbutane-2,3-diyl 1,2-phenylene orthocarbonate
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O1C2(OC(C1(C)C)(C)C)Oc1c(O2)cccc1
• Title of publication: 2,3-Dimethylbutane-2,3-diyl 1,2-phenylene orthocarbonate
• Authors of publication: Betz, Richard; Jahn, Nico; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4152 - o4152
• a: 12.165 ± 0.002 Å
• b: 8.242 ± 0.0012 Å
• c: 13.321 ± 0.002 Å
• α: 90°
• β: 114.146 ± 0.016°
• γ: 90°
• Cell volume: 1218.8 ± 0.4 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: 0.1167
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes