Information card for entry 2212022

Structure parameters

• Chemical name: trans-(1R,3S)-Methyl 1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylate
• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: c12ccccc1c1c([C@@H](C)N[C@@H](C1)C(=O)OC)[nH]2
• Title of publication: <i>trans</i>-(1<i>R</i>,3<i>S</i>)-Methyl 1-methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylate
• Authors of publication: Alam, Samina; Hasan, Mashood; Saeed, Sadaf; Fischer, Andreas; Khan, Naeema
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o871 - o872
• a: 7.9948 ± 0.001 Å
• b: 9.6751 ± 0.001 Å
• c: 15.8301 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1224.5 ± 0.2 ų
• Cell temperature: 299 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: 0.0479
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes