Information card for entry 4516789

Structure parameters

• Formula: C16 H22 O5
• Calculated formula: C16 H22 O5
• SMILES: O=C1CC[C@H]([C@@]2(CC[C@H]([C@H](C=C)[C@@H]12)C(=O)O)C)C(=O)OC.O=C1CC[C@@H]([C@]2(CC[C@@H]([C@@H](C=C)[C@H]12)C(=O)O)C)C(=O)OC
• 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: 15.183 ± 0.0005 Å
• b: 6.01 ± 0.0002 Å
• c: 36.8552 ± 0.0013 Å
• α: 90°
• β: 95.228 ± 0.002°
• γ: 90°
• Cell volume: 3349 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0772
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• 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