Information card for entry 2005780

Structure parameters

• Chemical name: 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan
• Formula: C19 H21 N O3
• Calculated formula: C19 H21 N O3
• SMILES: COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC
• Title of publication: ({-})-Thebaine
• Authors of publication: Mahler, C. H.; Stevens, E. D.; Trudell, M. L.; Nolan, S. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3193 - 3195
• a: 7.939 ± 0.002 Å
• b: 7.713 ± 0.003 Å
• c: 25.291 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548.7 ± 0.8 ų
• Cell temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 1.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No