Information card for entry 4028539

Structure parameters

• Formula: C37 H41 Cl4 N3 O8
• Calculated formula: C37 H41 Cl4 N3 O8
• SMILES: [C@@]12(CCc3ccccc3)c3c(CCN2C(=O)[C@H](C[C@@H]1C(=O)N1CCCCC1)CC(=O)O)c1c(ccc(c1)Cl)[nH]3.C(=O)(C(=C)CC(=O)O)O.C(Cl)(Cl)Cl.[C@]12(CCc3ccccc3)c3c(CCN2C(=O)[C@@H](C[C@H]1C(=O)N1CCCCC1)CC(=O)O)c1c(ccc(c1)Cl)[nH]3.C(=O)(C(=C)CC(=O)O)O.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: 14.227 ± 0.002 Å
• b: 13.112 ± 0.002 Å
• c: 23.405 ± 0.003 Å
• α: 90°
• β: 117.331 ± 0.007°
• γ: 90°
• Cell volume: 3878.7 ± 1 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: 0.0845
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No