Information card for entry 4028540

Structure parameters

• Formula: C28.75 H32 N4 O5
• Calculated formula: C28.5 H32 N4 O5
• SMILES: c12ccccc1N=C1[C@]2(CCN2[C@@]1(C)[C@H](C[C@@H](C2=O)CC(=O)NC[C@H]1CCCO1)C(=O)N(C)C)O.CO.c12ccccc1N=C1[C@@]2(CCN2[C@]1(C)[C@@H](C[C@H](C2=O)CC(=O)NC[C@@H]1CCCO1)C(=O)N(C)C)O.CO
• 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: 16.928 ± 0.006 Å
• b: 9.845 ± 0.003 Å
• c: 31.117 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5186 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1867
• Residual factor for significantly intense reflections: 0.1285
• Weighted residual factors for significantly intense reflections: 0.3529
• Weighted residual factors for all reflections included in the refinement: 0.3882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No