Information card for entry 2014832

Structure parameters

• Chemical name: Ethyl 5-isopropoxy-4-methyl-β-carboline-3-carboxylate
• Formula: C18 H20 N2 O3
• Calculated formula: C18 H20 N2 O3
• SMILES: c1c2c(c(C)c(C(=O)OCC)n1)c1c(cccc1[nH]2)OC(C)C
• Title of publication: Ethyl 5-isopropoxy-4-methyl-β-carboline-3-carboxylate: structural determinants of benzodiazepine-receptor antagonism
• Authors of publication: Camerman, Arthur; Mastropaolo, Donald; Hempel, Andrew; Camerman, Norman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o265 - o266
• a: 8.519 ± 0.0009 Å
• b: 16.211 ± 0.0015 Å
• c: 11.862 ± 0.002 Å
• α: 90°
• β: 104.46 ± 0.02°
• γ: 90°
• Cell volume: 1586.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0558
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes