Information card for entry 8101646

Structure parameters

• Formula: C13 H16 I2 O3
• Calculated formula: C13 H16 I2 O3
• SMILES: I[C@@H]1CCC[C@@H]2[C@H]1OC(=C\1C(=O)O[C@H](C1)CI)/C2.I[C@H]1CCC[C@H]2[C@@H]1OC(=C\1C(=O)O[C@@H](C1)CI)/C2
• Title of publication: Crystal structure of 5-(iodomethyl)-3-(5-iodo-7-oxabicyclo[4.3.0]non- 8-ylidene)oxolan-2-one, C~13~H~16~I~2~O~3~
• Authors of publication: Zukerman-Schpector, J.; Stefani, A. Helio; Valduga, Claudéte I.; Brandt, Carlos A.; Caracelli, I.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1998
• Journal volume: 213
• Journal issue: 4
• Pages of publication: 733 - 734
• a: 9.246 ± 0.001 Å
• b: 12.879 ± 0.001 Å
• c: 13.404 ± 0.003 Å
• α: 90°
• β: 106.66 ± 0.01°
• γ: 90°
• Cell volume: 1529.1 ± 0.4 ų
• Ambient diffraction temperature: 191 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1274
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No