Information card for entry 8100219

Structure parameters

• Formula: C20 H21 F3 N2 O5 S
• Calculated formula: C20 H21 F3 N2 O5 S
• SMILES: S(=O)(=O)(Oc1c(OC)ccc2C[C@H]3N(CC[C@@]4(C=C(CC[C@@]34O)C#N)c12)C)C(F)(F)F
• Title of publication: Crystal structure of 5,6-didehydro-14-hydroxy-3-methoxy-17-methyl-4- (trifluoromethylsulfonyloxy)morphinan-6-carbonitrile, C~20~H~21~F~3~N~2~O~5~S
• Authors of publication: Laus, G.; Wurst, K.; Horvath, U. I. E.; Schmidhammer, H.; Schottenberger, H.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2004
• Journal volume: 219
• Journal issue: 4
• Pages of publication: 499 - 500
• a: 11.2847 ± 0.0008 Å
• b: 8.2066 ± 0.0003 Å
• c: 11.378 ± 0.0008 Å
• α: 90°
• β: 101.542 ± 0.002°
• γ: 90°
• Cell volume: 1032.4 ± 0.11 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 6
• 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