Information card for entry 4032132

Structure parameters

• Formula: C18 H29 N O
• Calculated formula: C18 H29 N O
• SMILES: O1[C@@]2([C@@H]([C@]3(CCCC([C@@H]3CC2)(C)C)C)CCCC#N)C1.O1[C@]2([C@H]([C@@]3(CCCC([C@H]3CC2)(C)C)C)CCCC#N)C1
• Title of publication: Total Synthesis of the Labdane Diterpenes Galanal A and B from Geraniol.
• Authors of publication: Lin, Shih-Che; Chein, Rong-Jie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1575 - 1583
• a: 10.2235 ± 0.0003 Å
• b: 7.176 ± 0.0002 Å
• c: 21.8858 ± 0.0007 Å
• α: 90°
• β: 102.953 ± 0.001°
• γ: 90°
• Cell volume: 1564.77 ± 0.08 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No