Information card for entry 8100777

Structure parameters

• Formula: C16 H19 Br O6
• Calculated formula: C16 H19 Br O6
• SMILES: Br[C@]12CC[C@@H]3CCC[C@@]45[C@H](O[C@H]1[C@@]5([C@]23C(=O)OC)C(=O)OC)O4.Br[C@@]12CC[C@H]3CCC[C@]45[C@@H](O[C@@H]1[C@]5([C@@]23C(=O)OC)C(=O)OC)O4
• Title of publication: Crystal structure of dimethyl (1R*,2R*,4S*,6S*,10S*,13S*,14S*)-1-bromo- 3,5-dioxapentacyclo[8.2.1.1^6,13^.0^4,6^.0^2,14^]tetradecane-13,14- dicarboxylate, C~12~H~13~BrO~2~(COOCH~3~)~2~
• Authors of publication: Peters, Karl; Neumann, Matthias; Tochtermann, Werner
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 575 - 576
• a: 13.715 ± 0.002 Å
• b: 8.277 ± 0.001 Å
• c: 14.645 ± 0.001 Å
• α: 90°
• β: 109.77 ± 0.01°
• γ: 90°
• Cell volume: 1564.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No