Information card for entry 7113468

Structure parameters

• Formula: C26 H27 N3 O2
• Calculated formula: C26 H27 N3 O2
• SMILES: c12[C@@H]3C[C@H]([C@H]([C@H](Cc1c1ccccc1n2C)N3Cc1ccccc1)C#N)CC(=O)OC
• Title of publication: Total synthesis of (‒)-raumacline
• Authors of publication: Bailey, Patrick D.; Clingan, Paul D.; Mills, Timothy J.; Price, Richard A.; Pritchard, Robin G.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 2800 - 2801
• a: 10.305 ± 0.0004 Å
• b: 7.273 ± 0.0003 Å
• c: 14.253 ± 0.0008 Å
• α: 90°
• β: 90.388 ± 0.002°
• γ: 90°
• Cell volume: 1068.21 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104905
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No