Information card for entry 4028538

Structure parameters

• Formula: C24 H30 Cl N3 O5
• Calculated formula: C24 H30 Cl N3 O5
• SMILES: c1(ccc2c(c1)c1c([C@@]3(C)[C@@H](C[C@H](C(=O)N3CC1)CC(=O)O)C(=O)N1CCCCC1)[nH]2)Cl.O.c1(ccc2c(c1)c1c([C@]3(C)[C@H](C[C@@H](C(=O)N3CC1)CC(=O)O)C(=O)N1CCCCC1)[nH]2)Cl.O
• 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: 16.677 ± 0.003 Å
• b: 9.9746 ± 0.0015 Å
• c: 15.086 ± 0.002 Å
• α: 90°
• β: 113.85 ± 0.003°
• γ: 90°
• Cell volume: 2295.2 ± 0.6 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: 0.0563
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No