Information card for entry 4516788

Structure parameters

• Formula: C22 H26 O8
• Calculated formula: C22 H26 O8
• SMILES: O(C(=O)[C@H]1[C@]2([C@H](C(=O)[C@@H](OC(=O)C)C1)[C@@H]1[C@@H](CC2)C(=O)O[C@@H](C1)c1ccoc1)C)C.O(C(=O)[C@@H]1[C@@]2([C@@H](C(=O)[C@H](OC(=O)C)C1)[C@H]1[C@H](CC2)C(=O)O[C@H](C1)c1ccoc1)C)C
• Title of publication: Dynamic Strategic Bond Analysis Yields a Ten-Step Synthesis of 20-nor-Salvinorin A, a Potent κ-OR Agonist.
• Authors of publication: Roach, Jeremy J.; Sasano, Yusuke; Schmid, Cullen L.; Zaidi, Saheem; Katritch, Vsevolod; Stevens, Raymond C.; Bohn, Laura M.; Shenvi, Ryan A.
• Journal of publication: ACS central science
• Year of publication: 2017
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1329 - 1336
• a: 25.102 ± 0.002 Å
• b: 6.0323 ± 0.0006 Å
• c: 28.707 ± 0.003 Å
• α: 90°
• β: 111.423 ± 0.005°
• γ: 90°
• Cell volume: 4046.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No