Information card for entry 8105591

Structure parameters

• Formula: C21 H25 N O8
• Calculated formula: C21 H25 N O8
• SMILES: O1[C@]23CN(C[C@]45O[C@@H](C([C@@H]1C=C2)(C35C(=O)OC)C(=O)OC)C=C4)C(=O)OC(C)(C)C
• Title of publication: Crystal structure of dimethyl (3aS,6R,6aS,7S)-2-pivaloyl-2,3-dihydro-1H,6H,7H-3a,6:7,9a-diepoxybenzo[de]isoquinoline-3a1,6a-dicarboxylate, C21H25NO8
• Authors of publication: Dorovatovskii, Pavel V.; Sadigova, Nurlana D.; Huseynzada, Alakbar E.; Hajiyeva, Sarvinaz F.; Cárdenas, Alejandro; Cisterna, Jonathan; Brito, Iván
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 205 - 207
• a: 12.905 ± 0.003 Å
• b: 13.37 ± 0.003 Å
• c: 13.09 ± 0.003 Å
• α: 90°
• β: 118.19 ± 0.03°
• γ: 90°
• Cell volume: 1990.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.362
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: SynchrotronRadiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No