Information card for entry 7100219

Structure parameters

• Formula: C15 H17 I O3
• Calculated formula: C15 H17 I O3
• SMILES: IC(=C)C(CCCC)(c1ccc2OCOc2c1)C=O
• Title of publication: Efficient Two-step Synthesis of 3-Halo-3-enals or 2-Halo-2-alkenyl Ketones from Propargylic Bromides via a unique cationc 1,2-Aryl or Proton Shift in Electrophilic Addition Reaction of 2,3-Allenols with X+
• Authors of publication: Chunling Fu.; Shengming Ma.; Jing Li.
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 9.8575 ± 0.0003 Å
• b: 10.7013 ± 0.0004 Å
• c: 14.9705 ± 0.0006 Å
• α: 80.852 ± 0.0008°
• β: 75.931 ± 0.003°
• γ: 89.953 ± 0.0006°
• Cell volume: 1511.17 ± 0.09 ų
• Cell temperature: 253 ± 1 K
• Number of distinct elements: 4
• 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