Information card for entry 4028543

Structure parameters

• Formula: C29 H36 Cl4 N4 O4
• Calculated formula: C29 H36 Cl4 N4 O4
• SMILES: c1(ccc2c(c1)c(=O)c1c([C@@]3(C)[C@@H](C[C@H](C(=O)N3C1)CC(=O)NC(C)(C)C)C(=O)N1CCCCC1)[nH]2)Cl.c1(ccc2c(c1)c(=O)c1c([C@]3(C)[C@H](C[C@@H](C(=O)N3C1)CC(=O)NC(C)(C)C)C(=O)N1CCCCC1)[nH]2)Cl.C(Cl)(Cl)Cl.C(Cl)(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: 10.152 ± 0.003 Å
• b: 17.836 ± 0.005 Å
• c: 23.318 ± 0.007 Å
• α: 101.848 ± 0.005°
• β: 93.41 ± 0.005°
• γ: 95.553 ± 0.005°
• Cell volume: 4099 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No