Information card for entry 2000921

Structure parameters

• Formula: C20 H18 Br N O4
• Calculated formula: C20 H18 Br N O4
• SMILES: Brc1c2c(cc3c1CCN1Cc4cc5c(cc4[C@H]([C@H]31)C)OCO5)OCO2.Brc1c2c(cc3c1CCN1Cc4cc5c(cc4[C@@H]([C@@H]31)C)OCO5)OCO2
• Title of publication: Structure of 4-bromo-13α-methyl-13aα<i>H</i>-tetrahydropseudocoptisin
• Authors of publication: Atkinson, A. M.; Rogers, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 5
• Pages of publication: 931 - 932
• a: 25.259 ± 0.002 Å
• b: 4.876 ± 0.002 Å
• c: 28.326 ± 0.002 Å
• α: 90°
• β: 96.215 ± 0.002°
• γ: 90°
• Cell volume: 3468.2 ± 1.5 ų
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No