Information card for entry 8100781

Structure parameters

• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: O=C1N([C@@H]([C@H](O)c2c1cccc2)c1ccccc1)CCOC.O=C1N([C@H]([C@@H](O)c2c1cccc2)c1ccccc1)CCOC
• Title of publication: Crystal structure of (3S*,4S*)-4-hydroxy-2-(2'-methoxyethyl)-3-phenyl- 3,4-dihydroisoquinol-1(2H)-one, C~18~H~19~NO~3~
• Authors of publication: Liu, L.; Warrener, R. N.; Russell, R. A.; Tiekink, E. R. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 585 - 586
• a: 8.454 ± 0.006 Å
• b: 13.123 ± 0.003 Å
• c: 14.698 ± 0.003 Å
• α: 90°
• β: 104.85 ± 0.03°
• γ: 90°
• Cell volume: 1576 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No