Information card for entry 2225082

Structure parameters

• Chemical name: 1-Methyl-1,2,3,4-tetrahydrocarbolin-2-ium-3-carboxylate
• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: [nH]1c2ccccc2c2C[C@@H]([NH2+][C@@H](c12)C)C(=O)[O-]
• Title of publication: 1-Methyl-1,2,3,4-tetrahydrocarbolin-2-ium-3-carboxylate
• Authors of publication: Lu, Cheng-Tao; Jing, Lin-lin; Wang, Hai-Bo; Tang, Hai-Feng; Sun, Xiao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o446
• a: 4.9772 ± 0.0008 Å
• b: 14.52 ± 0.002 Å
• c: 15.307 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1106.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes