Information card for entry 1504750

Structure parameters

• Formula: C18 H22 I N O2
• Calculated formula: C18 H22 I N O2
• SMILES: Ic1cc2OCOc2cc1CCN1CCC[C@]21CCC(=C2)C
• Title of publication: A formal synthesis of (-)-cephalotaxine.
• Authors of publication: Esmieu, William R.; Worden, Stephen M.; Catterick, David; Wilson, Claire; Hayes, Christopher J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 3045 - 3048
• a: 6.8697 ± 0.0004 Å
• b: 11.4506 ± 0.0007 Å
• c: 10.6918 ± 0.0007 Å
• α: 90°
• β: 90.015 ± 0.001°
• γ: 90°
• Cell volume: 841.04 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0167
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No