Information card for entry 2205280

Structure parameters

• Chemical name: Methyl 2-methyl-5-oxo-4-(2-thienyl)-1,5,7,8,9,10-hexahydro-4H- pyrido[2',3':3,4]pyrrolo[1,2-a][1,3]diazepine-3-carboxylate
• Formula: C18 H19 N3 O3 S
• Calculated formula: C18 H19 N3 O3 S
• SMILES: s1c(C2C(=C(NC3=C2C(=O)N2C3=NCCCC2)C)C(=O)OC)ccc1
• Title of publication: Methyl 2-methyl-5-oxo-4-(2-thienyl)-1,5,7,8,9,10-hexahydro-4<i>H</i>-pyrido[2',3':3,4]pyrrolo[1,2-<i>a</i>][1,3]diazepine-3-carboxylate
• Authors of publication: Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Svoboda, Ingrid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o733 - o735
• a: 10.05 ± 0.003 Å
• b: 16.492 ± 0.005 Å
• c: 10.737 ± 0.005 Å
• α: 90°
• β: 101.94 ± 0.02°
• γ: 90°
• Cell volume: 1741.1 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes