Information card for entry 1515976

Structure parameters

• Formula: C21 H32 O4
• Calculated formula: C21 H32 O4
• SMILES: O=C1[C@@]2(CC[C@H]3C(CCC[C@@]3([C@H]2CC=C(C1)C(=O)OC)C)(C)C)CO
• Title of publication: Synthesis of labdane diterpenes galanal a and B from (+)-sclareolide.
• Authors of publication: Kumar, Chebolu Naga Sesha Sai Pavan; Chein, Rong-Jie
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2990 - 2992
• a: 6.0539 ± 0.0002 Å
• b: 11.5542 ± 0.0004 Å
• c: 13.5149 ± 0.0005 Å
• α: 90°
• β: 102.108 ± 0.002°
• γ: 90°
• Cell volume: 924.31 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No