Information card for entry 1507313

Structure parameters

• Formula: C18 H28 O4
• Calculated formula: C18 H28 O4
• SMILES: O=C1[C@@H]2[C@@H](OC)[C@@H]3[C@H](CC[C@@]2(CC1)C)CCC[C@@H]3C(=O)OC.O=C1[C@H]2[C@H](OC)[C@H]3[C@@H](CC[C@]2(CC1)C)CCC[C@H]3C(=O)OC
• Title of publication: Synthesis of the [5-7-6] tricyclic core of guanacastepene A via an intramolecular Mukaiyama aldol reaction.
• Authors of publication: Du, Xiaohui; Chu, Hiufung V.; Kwon, Ohyun
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1923 - 1926
• a: 7.8609 ± 0.0008 Å
• b: 13.0889 ± 0.0013 Å
• c: 15.9303 ± 0.0016 Å
• α: 90°
• β: 95.062 ± 0.002°
• γ: 90°
• Cell volume: 1632.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No