Information card for entry 4025213

Structure parameters

• Formula: C21 H25 N O4
• Calculated formula: C21 H25 N O4
• SMILES: COc1ccc2c3c1O[C@H]1C4(CCC([C@@H](C2)NCC2CC2)=C31)OCCO4
• Title of publication: A Double Decarboxylation Reaction of an Oxazolidinone and Carboxylic Acid: Its Application to the Synthesis of a New Opioid Lead Compound
• Authors of publication: Fujii, Hideaki; Imaide, Satomi; Watanabe, Akio; Yoza, Kenji; Nakajima, Mayumi; Nakao, Kaoru; Mochizuki, Hidenori; Sato, Noriko; Nemoto, Toru; Nagase, Hiroshi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 995 - 998
• a: 17.109 ± 0.005 Å
• b: 5.1775 ± 0.0016 Å
• c: 20.234 ± 0.006 Å
• α: 90°
• β: 103.901 ± 0.004°
• γ: 90°
• Cell volume: 1739.9 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No