Information card for entry 4028541

Structure parameters

• Formula: C28 H37 Cl3 N4 O5
• Calculated formula: C28 H37 Cl3 N4 O5
• SMILES: C(C)(C)(C)NC(=O)C[C@H]1C(=O)N2[C@](C)([C@@H](C1)C(=O)N1CCOCC1)[C@@]1(CC2)C(=O)c2c(ccc(c2)Cl)N1.C(Cl)Cl.C(C)(C)(C)NC(=O)C[C@@H]1C(=O)N2[C@@](C)([C@H](C1)C(=O)N1CCOCC1)[C@]1(CC2)C(=O)c2c(ccc(c2)Cl)N1.C(Cl)Cl
• Title of publication: Emulating the Logic of Monoterpenoid Alkaloid Biogenesis to Access a Skeletally Diverse Chemical Library
• Authors of publication: Song Liu; John S. Scotti; Sergey A. Kozmin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8645 - 8654
• a: 10.752 ± 0.003 Å
• b: 22.282 ± 0.007 Å
• c: 12.459 ± 0.004 Å
• α: 90°
• β: 90.181 ± 0.005°
• γ: 90°
• Cell volume: 2984.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No