Information card for entry 1502853

Structure parameters

• Chemical name: dimethyl 2-((3S)-2-acetyl-1-(ethoxycarbonyl)-3-(hydroxymethyl) -2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)malonate
• Formula: C22 H26 N2 O8
• Calculated formula: C22 H26 N2 O8
• SMILES: O=C(OCC)[C@@H]1N([C@@H]([C@@H](C(C(=O)OC)C(=O)OC)c2c3ccccc3[nH]c12)CO)C(=O)C
• Title of publication: Direct and selective functionalization of a tetrahydro-beta-carboline at position 4.
• Authors of publication: Rannoux, Claire; Roussi, Fanny; Retailleau, Pascal; Guéritte, Françoise
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1240 - 1243
• a: 7.649 ± 0.003 Å
• b: 11.673 ± 0.004 Å
• c: 24.726 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2207.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No