Information card for entry 7154870

Structure parameters

• Chemical name: (rac)-(5S,6S,7S,8R)-Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-8-hydroxy-5-(3,4,5-trimethoxyphenyl) -7-( dimethoxyphosphoryl)-, methyl ester
• Formula: C24 H29 O11 P
• Calculated formula: C24 H29 O11 P
• SMILES: O1COc2cc3c(cc12)[C@H]([C@H]([C@@H]([C@@H]3O)P(=O)(OC)OC)C(=O)OC)c1cc(c(c(c1)OC)OC)OC.O1COc2cc3c(cc12)[C@@H]([C@@H]([C@H]([C@H]3O)P(=O)(OC)OC)C(=O)OC)c1cc(c(c(c1)OC)OC)OC
• Title of publication: Total synthesis of (±)-epithuriferic acid methyl ester via Diels-Alder reaction.
• Authors of publication: Koprowski, Marek; Bałczewski, Piotr; Owsianik, Krzysztof; Różycka-Sokołowska, Ewa; Marciniak, Bernard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1822 - 1830
• a: 10.0529 ± 0.0007 Å
• b: 10.0781 ± 0.0008 Å
• c: 13.2162 ± 0.0009 Å
• α: 79.723 ± 0.005°
• β: 74.59 ± 0.006°
• γ: 72.609 ± 0.007°
• Cell volume: 1224.69 ± 0.16 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No