Information card for entry 2215479

Structure parameters

• Common name: (3R*,1'S*,3'R*)-2-(2''-hydroxyethyl)-3- (3'-hydroxy-1'H,3'H- benzo[c]furan)-1'-yl-1H,3H-benzo[c]pyrrol-1-one
• Chemical name: (3<i>R</i>*,1'<i>S</i>*,3'<i>R</i>*)-3-(3'-Hydroxy-1'<i>H</i>,3'<i>H</i>- benzo[<i>c</i>]furan-1'-yl)-2-(2''-hydroxyethyl)-2,3-dihydro-1<i>H</i>- benzo[<i>c</i>]pyrrol-1-one
• Formula: C18 H17 N O4
• Calculated formula: C18 H17 N O4
• SMILES: C1(=O)N([C@H](c2c1cccc2)[C@H]1O[C@@H](c2c1cccc2)O)CCO
• Title of publication: (3<i>R</i>*,1'<i>S</i>*,3'<i>R</i>*)-3-(3'-Hydroxy-1'<i>H</i>,3'<i>H</i>-benzo[<i>c</i>]furan-1'-yl)-2-(2''-hydroxyethyl)-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
• Authors of publication: Urban, Jiří; Fábry, Jan; Zuman, Petr; Ludvík, Jiří; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4139 - o4140
• a: 7.0292 ± 0.0001 Å
• b: 11.9861 ± 0.0005 Å
• c: 18.0014 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1516.67 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.65
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes