Information card for entry 2235582

Structure parameters

• Chemical name: 11-[1-(4-Methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-14-methyl-12-oxa-8,14- diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione
• Formula: C30 H27 N3 O6
• Calculated formula: C30 H27 N3 O6
• SMILES: c1(ccc(cc1)OC)N1[C@H]([C@@H](C1=O)Oc1ccccc1)[C@@H]1[C@]23[C@](C(=O)O1)(c1c(cccc1)NC2=O)N(CC3)C.c1(ccc(cc1)OC)N1[C@@H]([C@H](C1=O)Oc1ccccc1)[C@H]1[C@@]23[C@@](C(=O)O1)(c1c(cccc1)NC2=O)N(CC3)C
• Title of publication: 11-[1-(4-Methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-14-methyl-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione
• Authors of publication: Sundaramoorthy, S.; Rajesh, R.; Raghunathan, R.; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2202
• a: 10.851 ± 0.0004 Å
• b: 11.1669 ± 0.0004 Å
• c: 11.2736 ± 0.0004 Å
• α: 103.087 ± 0.002°
• β: 97.367 ± 0.002°
• γ: 93.402 ± 0.002°
• Cell volume: 1314.05 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes