Information card for entry 1505966

Structure parameters

• Formula: C25 H25 N O3
• Calculated formula: C25 H25 N O3
• SMILES: COc1cccc2c1[C@@]1([C@H](C2)N(Cc2ccccc2)OC1)c1cccc(c1)OC.COc1cccc2c1[C@]1([C@@H](C2)N(Cc2ccccc2)OC1)c1cccc(c1)OC
• Title of publication: Formal total synthesis of the cytotoxic marine ascidian alkaloid haouamine A.
• Authors of publication: Jeong, Jeannie H.; Weinreb, Steven M.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2309 - 2312
• a: 7.6288 ± 0.0013 Å
• b: 27.022 ± 0.005 Å
• c: 10.6632 ± 0.0018 Å
• α: 90°
• β: 108.022 ± 0.003°
• γ: 90°
• Cell volume: 2090.3 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• 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: 0.0938
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No