Information card for entry 4023185

Structure parameters

• Formula: C17 H20 O3
• Calculated formula: C17 H20 O3
• SMILES: O1[C@@]2([C@]3(C[C@H]3CC2)C)Cc2c1cc(c(OC(=O)C)c2)C.O1[C@]2([C@@]3(C[C@@H]3CC2)C)Cc2c1cc(c(OC(=O)C)c2)C
• Title of publication: Synthesis and Structural Revision of (\±)-Laurentristich-4-ol
• Authors of publication: Pinhong Chen; Junhua Wang; Kun Liu; Chaozhong Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 339 - 341
• a: 12.702 ± 0.003 Å
• b: 6.0228 ± 0.0013 Å
• c: 20.158 ± 0.004 Å
• α: 90°
• β: 104.289 ± 0.004°
• γ: 90°
• Cell volume: 1494.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.148
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No