Information card for entry 1507574

Structure parameters

• Formula: C26 H28 O5
• Calculated formula: C26 H28 O5
• SMILES: O=C1[C@@](C[C@H]2C([C@@]1(C(=O)C(=C2)CC=C)C(=O)c1ccccc1)(C)C)(C(=O)OC)CC=C.O=C1[C@](C[C@@H]2C([C@]1(C(=O)C(=C2)CC=C)C(=O)c1ccccc1)(C)C)(C(=O)OC)CC=C
• Title of publication: Total Synthesis of (±)-7-epi-Nemorosone.
• Authors of publication: Zhang, Qiang; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1796 - 1799
• a: 8.5279 ± 0.0004 Å
• b: 12.1776 ± 0.0007 Å
• c: 21.242 ± 0.0012 Å
• α: 90°
• β: 93.029 ± 0.002°
• γ: 90°
• Cell volume: 2202.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1326
• 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