Information card for entry 8101067

Structure parameters

• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: c1cccc2C[C@H](C[C@](C(=Cc12)CCCC)(C(C)C)O)C(=O)OC.c1cccc2C[C@@H](C[C@@](C(=Cc12)CCCC)(C(C)C)O)C(=O)OC
• Title of publication: Crystal structure of methyl 6S*,8S*-9-butyl-8-hydroxy-8-isopropyl- 5,6,7,8-tetrahydrobenzocyclooctene-6-carboxylate, C~21~H~30~O~3~
• Authors of publication: Lentz, D; Nandanan, E.; Reissig, H.-U.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 4
• Pages of publication: 525 - 526
• a: 8.8392 ± 0.0007 Å
• b: 23.045 ± 0.0019 Å
• c: 10.1682 ± 0.0008 Å
• α: 90°
• β: 115.178 ± 0.002°
• γ: 90°
• Cell volume: 1874.5 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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