Information card for entry 2102577

Structure parameters

• Common name: 3-carbomethylamide-beta-carboline
• Chemical name: 3-carbomethylamide-beta-carboline
• Formula: C13 H11 N3 O
• Calculated formula: C13 H11 N3 O
• SMILES: O=C(NC)c1ncc2[nH]c3c(c2c1)cccc3
• Title of publication: Structural features controlling the binding of β-carbolines to the benzodiazepine receptor
• Authors of publication: Ferretti, Valeria; Gilli, Paola; Borea, Pier Andrea
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 481 - 489
• a: 14.3632 ± 0.0005 Å
• b: 7.6804 ± 0.0002 Å
• c: 19.6712 ± 0.0007 Å
• α: 90°
• β: 90.934 ± 0.0012°
• γ: 90°
• Cell volume: 2169.74 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No