Information card for entry 8106405

Structure parameters

• Formula: C16 H16 O7
• Calculated formula: C16 H16 O7
• SMILES: C1OC[C@@]23C=C[C@@H](C4([C@H]5C=C[C@@]1(C24C(=O)OC)O5)C(=O)OC)O3
• Title of publication: Crystal structure of dimethyl (3aS,6R,6aS,7S)-1H,3H,6H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-3a 1,6a-dicarboxylate, C16H16O7
• Authors of publication: Dorovatovskii, Pavel V.; Sadigova, Nurlana D.; Cárdenas, Alejandro; Cisterna, Jonathan; Brito, Iván
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 6
• Pages of publication: 1075 - 1077
• a: 12.83 ± 0.003 Å
• b: 8.1101 ± 0.0016 Å
• c: 14.9 ± 0.003 Å
• α: 90°
• β: 114.88 ± 0.03°
• γ: 90°
• Cell volume: 1406.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0806
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.518
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotonradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No