Information card for entry 2203623

Structure parameters

• Formula: C21 H24 Cl N O3
• Calculated formula: C21 H24 Cl N O3
• SMILES: c1cc(OC)c2O[C@H]3[C@@]4(OC)C=C[C@]5([C@H]6Cc1c2[C@@]35CCN6C)C[C@H]4Cl
• Title of publication: 7β-Chloro-6,14-<i>endo</i>-etheno-6,7,8,14-tetrahydrothebaine
• Authors of publication: Parrish, Damon; Chen, Weibin; Coop, Andrew; Deschamps, Jeffrey R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o793 - o794
• a: 7.7262 ± 0.0004 Å
• b: 19.8316 ± 0.001 Å
• c: 23.6182 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3618.8 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes