Information card for entry 8101369

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: N#CC1=C2[C@@H](C=CC1)[C@@]1(O)CCCC[C@H]1[C@@H](C2)C(=O)OC.N#CC1=C2[C@H](C=CC1)[C@]1(O)CCCC[C@@H]1[C@H](C2)C(=O)OC
• Title of publication: Crystal structure of methyl 4aR*,4bR*,8aS*,9R*-1-cyano-4b-hydroxy- 2,4a,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-9-carboxylate, C~17~H~21~NO~3~
• Authors of publication: Dinesh, C. U.; Reißig, H.-U.; Rademacher, O.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2000
• Journal volume: 215
• Journal issue: 4
• Pages of publication: 615 - 616
• a: 10.084 ± 0.001 Å
• b: 13.767 ± 0.002 Å
• c: 11.783 ± 0.003 Å
• α: 90°
• β: 113.15 ± 0.01°
• γ: 90°
• Cell volume: 1504.1 ± 0.5 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