Information card for entry 2311495

Structure parameters

• Chemical name: 1-(2-Acetyl-11-methoxy-5,6-dihydro[1,3]dioxolo[4,5-<i>g</i>]pyrrolo[2,1-<i>a</i>]isoquinolin-1-yl)propan-2-one
• Formula: C19 H19 N O5
• Calculated formula: C19 H19 N O5
• SMILES: c1(c(cn2CCc3cc4OCOc4c(c3c12)OC)C(=O)C)CC(=O)C
• Title of publication: A new approach to alkaloid-like systems: synthesis and crystal structure of 1-(2-acetyl-11-meth-oxy-5,6-di-hydro-[1,3]dioxolo[4,5-<i>g</i>]pyrrolo-[2,1-<i>a</i>]isoquinolin-1-yl)propan-2-one.
• Authors of publication: Anh, Le Tuan; Titov, Alexander A.; Samavati, Reza; Voskressensky, Leonid G.; Varlamov, Alexey V.; Khrustalev, Victor N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1732 - 1734
• a: 7.2782 ± 0.0004 Å
• b: 14.0016 ± 0.0007 Å
• c: 15.7852 ± 0.0008 Å
• α: 90°
• β: 99.546 ± 0.001°
• γ: 90°
• Cell volume: 1586.34 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No