Information card for entry 2219538

Structure parameters

• Common name: Ethyl-1-(4-chlorophenyl)-2-nitro-3-[4-oxo-3-phenyl-1-(4-methoxyphenyl) azetidine-2-yl]-2,3,10,10a-tetrahydro-1H, 5H-pyrrolo[1,2-b] isoquinoline-10a- carboxylate
• Chemical name: Ethyl 1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-4-oxo-3- phenylazetidin-2-yl]-2-nitro-2,3,10,10a-tetrahydro-1<i>H</i>,5<i>H</i>- pyrrolo[1,2-<i>b</i>]isoquinoline-10a-carboxylate
• Formula: C37 H34 Cl N3 O6
• Calculated formula: C37 H34 Cl N3 O6
• SMILES: Clc1ccc([C@@H]2[C@]3(N(Cc4ccccc4C3)[C@H]([C@H]2N(=O)=O)[C@H]2[C@H](C(=O)N2c2ccc(OC)cc2)c2ccccc2)C(=O)OCC)cc1.Clc1ccc([C@H]2[C@@]3(N(Cc4ccccc4C3)[C@@H]([C@@H]2N(=O)=O)[C@@H]2[C@@H](C(=O)N2c2ccc(OC)cc2)c2ccccc2)C(=O)OCC)cc1
• Title of publication: Ethyl 1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-2-nitro-2,3,10,10a-tetrahydro-1<i>H</i>,5<i>H</i>-pyrrolo[1,2-<i>b</i>]isoquinoline-10a-carboxylate
• Authors of publication: Sundaresan, S.; Ramesh, P.; Arumugam, N.; Raghunathan, R.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2042
• a: 9.1723 ± 0.0002 Å
• b: 18.0452 ± 0.0004 Å
• c: 19.7475 ± 0.0005 Å
• α: 90°
• β: 100.638 ± 0.001°
• γ: 90°
• Cell volume: 3212.35 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes