Information card for entry 4021089

Structure parameters

• Formula: C12 H12 Br I O2
• Calculated formula: C12 H12 Br I O2
• SMILES: I[C@H]1C[C@H]1[C@@H](C)OC(=O)c1ccc(Br)cc1.I[C@@H]1C[C@@H]1[C@H](C)OC(=O)c1ccc(Br)cc1
• Title of publication: Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
• Authors of publication: Gary A. Molander; Jason P. Burke; Patrick J. Carroll
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 8062 - 8069
• a: 7.8323 ± 0.0011 Å
• b: 9.0392 ± 0.0011 Å
• c: 10.8216 ± 0.0016 Å
• α: 105.979 ± 0.002°
• β: 108.666 ± 0.002°
• γ: 100.361 ± 0.002°
• Cell volume: 666.92 ± 0.16 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No