Information card for entry 8101823

Structure parameters

• Chemical name: 7α-acetyl-6,14-endo-ethanotetrahydrothebaine
• Formula: C23 H29 N O4
• Calculated formula: C23 H29 N O4
• SMILES: N1([C@H]2[C@]34[C@]5(c6c(O[C@H]5[C@](OC)([C@H](C3)C(=O)C)CC4)c(OC)ccc6C2)CC1)C
• Title of publication: Crystal structure of 7α-acetyl-6,14-endo-ethanotetrahydrothebaine, C~23~H~29~NO~4~
• Authors of publication: A. Amani; G. Rezanejade Bardajee; G. Samavati; R. Mansouri
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 453 - 454
• a: 7.3522 ± 0.0015 Å
• b: 8.8559 ± 0.0018 Å
• c: 29.34 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1910.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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 all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No