Information card for entry 2004573

Structure parameters

• Formula: C22 H29 N O3
• Calculated formula: C22 H29 N O3
• SMILES: O=C([C@@H](OC(=O)C)c1ccccc1)N[C@H](C)C12CC3CC(CC(C2)C3)C1.O=C([C@H](OC(=O)C)c1ccccc1)N[C@@H](C)C12CC3CC(CC(C2)C3)C1
• Title of publication: A <i>de novo</i> Designed Possible 5-Lipoxygenase Inhibitor: α-Acetoxy-<i>N</i>-[1-(1-tricyclo[3.3.1.1^3,7^]dec-1-yl)ethyl]benzeneacetamide
• Authors of publication: Hamodrakas, S. J.; Perrakis, A.; Antoniadou-Vyzas, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 677 - 679
• a: 38.4 ± 0.05 Å
• b: 11 ± 0.05 Å
• c: 9.6 ± 0.05 Å
• α: 90°
• β: 97 ± 0.1°
• γ: 90°
• Cell volume: 4025 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.277
• Weighted residual factors for significantly intense reflections: 0.105
• Goodness-of-fit parameter for all reflections: 0.938
• Goodness-of-fit parameter for significantly intense reflections: 0.947
• Diffraction radiation wavelength: 0.92 Å
• Diffraction radiation type: Monochromatic
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes