Information card for entry 2236990

Structure parameters

• Chemical name: 11-Hydroxy-9-[1-(4-methylphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa- 2-azapentacyclo[9.7.0.0^1,8^.0^2,6^.0^12,17^]octadeca-12,14,16-triene-8- carbonitrile
• Formula: C33 H29 N3 O5
• Calculated formula: C33 H29 N3 O5
• SMILES: COc1ccc(cc1)N1C(=O)[C@@H]([C@H]1[C@H]1[C@@]2(C[C@H]3CCCN3[C@@]32[C@@](c2c(C3=O)cccc2)(O1)O)C#N)c1ccccc1
• Title of publication: 11-Hydroxy-9-[1-(4-methylphenyl)-4-oxo-3-phenylazetidin-2-yl]-18-oxo-10-oxa-2-azapentacyclo[9.7.0.0^1,8^.0^2,6^.0^12,17^]octadeca-12,14,16-triene-8-carbonitrile
• Authors of publication: Suhitha, Sivasubramanian; Srinivasan, Thothadri; Rajesh, Raju; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3290 - o3291
• a: 10.2874 ± 0.0016 Å
• b: 14.138 ± 0.003 Å
• c: 18.866 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes