Information card for entry 2004549

Structure parameters

• Formula: C20 H22 Br N O5
• Calculated formula: C20 H22 Br N O5
• SMILES: COC1=C2C=C[C@@H]3[C@H]([C@H]2C[C@]2([C@H](C(=C1)CCC2)Br)OC(=O)C)C(=O)NC3=O.COC1=C2C=C[C@H]3[C@@H]([C@@H]2C[C@@]2([C@@H](C(=C1)CCC2)Br)OC(=O)C)C(=O)NC3=O
• Title of publication: An <i>ABC</i>-ring Analogue of Paclitaxel (Taxol^TM^)
• Authors of publication: Banwell, M. G.; Hockless, D. C. R.; Peters, S. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 370 - 372
• a: 7.906 ± 0.004 Å
• b: 14.687 ± 0.003 Å
• c: 32.908 ± 0.002 Å
• α: 90°
• β: 92.05 ± 0.02°
• γ: 90°
• Cell volume: 3819 ± 2 ų
• Cell temperature: 213 ± 1 K
• Ambient diffraction temperature: 213 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 2.23
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No