Information card for entry 2236998

Structure parameters

• Chemical name: Methyl 12-hydroxy-10-[1-(4-methoxyphenyl)-2-oxo-3-phenoxyazetidin-4-yl]- 11-oxa-3-azahexacyclo[11.7.1.0^2,9^.0^2,12^.0^3,7^.0^17,21^]henicosa- 1(20),13,15,17(21),18-pentaene-9-carboxylate
• Formula: C37 H34 N2 O7
• Calculated formula: C37 H34 N2 O7
• SMILES: COc1ccc(cc1)N1[C@@H]([C@H](C1=O)Oc1ccccc1)[C@H]1[C@]2(C[C@@H]3CCCN3[C@]32[C@](c2c4c3cccc4ccc2)(O1)O)C(=O)OC.COc1ccc(cc1)N1[C@H]([C@@H](C1=O)Oc1ccccc1)[C@@H]1[C@@]2(C[C@H]3CCCN3[C@@]32[C@@](c2c4c3cccc4ccc2)(O1)O)C(=O)OC
• Title of publication: Methyl 12-hydroxy-10-[1-(4-methoxyphenyl)-2-oxo-3-phenoxyazetidin-4-yl]-11-oxa-3-azahexacyclo[11.7.1.0^2,9^.0^2,12^.0^3,7^.0^17,21^]henicosa-1(20),13,15,17(21),18-pentaene-9-carboxylate
• 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: o3329 - o3330
• a: 9.6545 ± 0.0011 Å
• b: 20.363 ± 0.002 Å
• c: 31.804 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6252.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes