Information card for entry 2201598

Structure parameters

• Chemical name: Methyl (1SR,8RS,10SR)-3,5-dichloro-1-(4-methoxyphenyl)-8-(phenylthio)-11- oxa-4-azatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-10-carboxylate
• Formula: C24 H19 Cl2 N O4 S
• Calculated formula: C24 H19 Cl2 N O4 S
• SMILES: Clc1nc(Cl)c2c(c1)[C@@]1(Sc3ccccc3)O[C@@]2([C@H](C1)C(=O)OC)c1ccc(OC)cc1
• Title of publication: Methyl (1<i>SR</i>,8<i>RS</i>,10<i>SR</i>)-3,5-dichloro-1-(4-methoxyphenyl)-8-(phenylthio)-11-oxa-4-azatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-10-carboxylate
• Authors of publication: Anwar Usman; Tarun K. Sarkar; Sankar Basak; Niranjan Panda; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1402 - o1404
• a: 9.033 ± 0.0004 Å
• b: 10.2107 ± 0.0005 Å
• c: 24.5414 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2263.53 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes