Information card for entry 7153172

Structure parameters

• Formula: C19 H27 N O3
• Calculated formula: C19 H27 N O3
• SMILES: O1C2(OCC1)[C@H]1[C@@H]([C@](C(=O)C[C@]1(CC2)C)(CCC#N)C)CC=C.O1C2(OCC1)[C@@H]1[C@H]([C@@](C(=O)C[C@@]1(CC2)C)(CCC#N)C)CC=C
• Title of publication: Construction of the basic skeleton of ophiobolin A and variecolin.
• Authors of publication: Li, Ke; Wang, Cheng; Yin, Gang; Gao, Shuanhu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 43
• Pages of publication: 7550 - 7558
• a: 11.6091 ± 0.0005 Å
• b: 9.1582 ± 0.0004 Å
• c: 17.528 ± 0.0007 Å
• α: 90°
• β: 95.152 ± 0.001°
• γ: 90°
• Cell volume: 1856.02 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2189
• 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