Information card for entry 1100235

Structure parameters

• Chemical name: meso-2,2'-dimethylbicyclohexyl-4,4'-dione
• Formula: C14 H22 O2
• Calculated formula: C14 H22 O2
• SMILES: C1(=O)CC[C@@H]([C@H](C1)C)[C@H]1CCC(=O)C[C@@H]1C.C1(=O)CC[C@H]([C@@H](C1)C)[C@@H]1CCC(=O)C[C@H]1C
• Title of publication: Synthesis of a Mesogenic Compound with a Defined Conformation
• Authors of publication: Hoffmann, Reinhard W.; Brandl, Trixi; Kirsch, Peer; Harms, Klaus
• Journal of publication: Synlett
• Year of publication: 2001
• Journal volume: 2001
• Journal issue: SI
• Pages of publication: 960 - 963
• a: 10.608 ± 0.0005 Å
• b: 18.5975 ± 0.0008 Å
• c: 6.4587 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1274.19 ų
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 6.03
• Weighted residual factors for significantly intense reflections: 6.03
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No