Information card for entry 2011229

Structure parameters

• Chemical name: Dimethyl (1-Methyl-5-benzimidazolyl)aminomethylenepropanedioate Monohydrate
• Formula: C14 H17 N3 O5
• Calculated formula: C14 H17 N3 O5
• SMILES: n1(C)cnc2cc(ccc12)NC=C(C(=O)OC)C(=O)OC.O
• Title of publication: Dimethyl (1-methyl-1,3-benzimidazol-5-yl)aminomethylenepropanedioate monohydrate
• Authors of publication: Kettmann, Viktor; Lokaj, Jan; Kratky, Christoph; Milata, Viktor; Hodul, Pavol
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1007 - 1008
• a: 20.012 ± 0.008 Å
• b: 8.929 ± 0.003 Å
• c: 16.473 ± 0.005 Å
• α: 90°
• β: 93.34 ± 0.04°
• γ: 90°
• Cell volume: 2938.5 ± 1.8 ų
• Cell temperature: 293 ± 2 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: 0.1367
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1435
• 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