Information card for entry 2234795

Structure parameters

• Chemical name: 6-Methoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydro-9<i>H</i>-β-carbolin-2-ium acetate
• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: O(c1ccc2[nH]c3c(c2c1)CC[NH2+]C3c1ccc(OC)cc1)C.O=C([O-])C
• Title of publication: 6-Methoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydro-9<i>H</i>-β-carbolin-2-ium acetate
• Authors of publication: Goh, Teik Beng; Mordi, Mohd Nizam; Mansor, Sharif Mahsufi; Rosli, Mohd Mustaqim; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1483
• a: 9.1046 ± 0.0004 Å
• b: 19.8837 ± 0.0008 Å
• c: 12.0856 ± 0.0005 Å
• α: 90°
• β: 123.281 ± 0.003°
• γ: 90°
• Cell volume: 1829.06 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes