Information card for entry 8100759

Structure parameters

• Formula: C20 H25 Br O3 S
• Calculated formula: C20 H25 Br O3 S
• SMILES: Brc1ccc(S(=O)(=O)OC[C@@H]2[C@H]3[C@]4([C@H](CC3)C)C=C[C@]2(CC4)C)cc1
• Title of publication: Crystal structure of (1R,2S,5S,6R,7R)-6-(4-bromobenzenesulfonyloxy)- methyl-2,7-dimethyl-tricyclo[5.2.2.0^1,5^]undec-8-ene, C~20~H~25~BrO~3~S
• Authors of publication: Kirfel, A.; Euler, H.; Valder, C.; Neugebauer, M.; Meier, M.; Braun, N.A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 539 - 540
• a: 9.981 ± 0.003 Å
• b: 10.765 ± 0.003 Å
• c: 9.565 ± 0.003 Å
• α: 90°
• β: 91.04 ± 0.01°
• γ: 90°
• Cell volume: 1027.6 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No