Information card for entry 1506751

Structure parameters

• Common name: Fly051
• Chemical name: ((R,S)-5-hydroxy-2-morpholino-3-spiro-1'-cyclohexyl-2,3- dihydro-1,4-benzodioxin-6-yl)carboxylic methyl ester :[3h]
• Formula: C19 H25 N O6
• Calculated formula: C19 H25 N O6
• SMILES: O1C(C2(Oc3c(c(ccc13)C(=O)OC)O)CCCCC2)N1CCOCC1
• Title of publication: A one-pot regiospecific synthesis of highly functionalized 1,4-benzodioxin derivatives from an electrochemically induced Diels-Alder reaction.
• Authors of publication: Xu, Daiwang; Chiaroni, Angèle; Largeron, Martine
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5273 - 5276
• a: 11.468 ± 0.003 Å
• b: 12.662 ± 0.004 Å
• c: 13.31 ± 0.004 Å
• α: 76.23 ± 0.02°
• β: 80.61 ± 0.02°
• γ: 89.87 ± 0.02°
• Cell volume: 1850.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No