Information card for entry 8101098

Structure parameters

• Formula: C15 H23 N O3
• Calculated formula: C15 H23 N O3
• SMILES: O[C@]1(CCCC2=CC(=C[C@H]([C@H]12)C(O)(C)C)C#N)C.O.O[C@@]1(CCCC2=CC(=C[C@@H]([C@@H]12)C(O)(C)C)C#N)C.O
• Title of publication: Crystal structure of 4R*,4aS*,5S*-5-hydroxy-4-(1-hydroxy-1-methylethyl)- 5-methyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carbonitrile—water (1/1), C~15~H~21~NO~2~ · H~2~O
• Authors of publication: Rademacher, O.; Berndt, M.; 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: 593 - 594
• a: 27.1475 ± 0.0001 Å
• b: 6.8323 ± 0.0003 Å
• c: 19.7939 ± 0.0005 Å
• α: 90°
• β: 125.85 ± 0.02°
• γ: 90°
• Cell volume: 2976.03 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No