Information card for entry 2003296

Structure parameters

• Chemical name: (5R,6S,7R,9R,13S,14R)-7-Chloro-7-cyano-4,5-epoxy-3,6-dimethoxy-N-methyl- 6,14-ethenoisomorphinane
• Formula: C22 H23 Cl N2 O3
• Calculated formula: C22 H23 Cl N2 O3
• SMILES: Cl[C@@]1([C@]2([C@@H]3Oc4c(ccc5C[C@@H]6[C@@](C1)([C@]3(c45)CCN6C)C=C2)OC)OC)C#N
• Title of publication: Diels‒Alder Products of the Alkaloid ({-})-Thebaine with α-Chloroacrylnitrile and 1-Methoxy-1,3-cyclohexadiene with Tetracyanoethene
• Authors of publication: Schollmeyer, D.; Keilhofer, D.; Pindur, U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 502 - 505
• a: 6.7639 ± 0.0002 Å
• b: 8.0105 ± 0.0001 Å
• c: 9.3111 ± 0.0001 Å
• α: 95.703 ± 0.001°
• β: 106.774 ± 0.001°
• γ: 92.499 ± 0.002°
• Cell volume: 479.254 ± 0.017 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.1362
• Weighted residual factors for significantly intense reflections: 0.136
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No