Information card for entry 2019444

Structure parameters

• Common name: Dihydroberberine
• Chemical name: 9,10-Dimethoxy-6,8-dihydro-5<i>H</i>-1,3-dioxolo[4,5-<i>g</i>]isoquinolino[3,2-<i>a</i>]isoquinoline
• Formula: C20 H19 N O4
• Calculated formula: C20 H19 N O4
• SMILES: COc1c(OC)ccc2c1CN1CCc3c(C1=C2)cc1c(c3)OCO1
• Title of publication: Weak C—H···<i>X</i> (<i>X</i> = O, N) hydrogen bonds in the crystal structure of dihydroberberine
• Authors of publication: Pingali, Subramanya; Donahue, James P.; Payton-Stewart, Florastina
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 388 - 391
• a: 6.9562 ± 0.0015 Å
• b: 8.3067 ± 0.0017 Å
• c: 28.343 ± 0.006 Å
• α: 90°
• β: 96.458 ± 0.003°
• γ: 90°
• Cell volume: 1627.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes