Information card for entry 2201359

Structure parameters

• Chemical name: Methoxycarbonylmethyl 2-methoxycarbonyl-3-Hydroxybenzo[b]furan-6-carboxylate
• Formula: C14 H12 O8
• Calculated formula: C14 H12 O8
• SMILES: o1c(c(O)c2ccc(cc12)C(=O)OCC(=O)OC)C(=O)OC
• Title of publication: Methoxycarbonylmethyl 3-hydroxy-2-(methoxycarbonyl)benzo[<i>b</i>]furan-6-carboxylate
• Authors of publication: Batsanov, Andrei S.; Perepichka, Dmitrii F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1227 - o1228
• a: 6.862 ± 0.001 Å
• b: 7.335 ± 0.001 Å
• c: 13.323 ± 0.003 Å
• α: 80.73 ± 0.01°
• β: 85.3 ± 0.01°
• γ: 86.6 ± 0.01°
• Cell volume: 658.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1627
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes