Information card for entry 2215770

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-8-(4-fluorophenyl)-4-[(<i>E</i>)-(4- fluorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro- 1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine
• Formula: C33 H26 Cl F2 N3 O S
• Calculated formula: C33 H26 Cl F2 N3 O S
• SMILES: C1(=NO[C@]23/C(=C/c4ccc(cc4)F)CN(C[C@H]2[C@@H](Sc2ccccc2N13)c1ccc(cc1)F)C)c1ccc(cc1)Cl.C1(=NO[C@@]23/C(=C/c4ccc(cc4)F)CN(C[C@@H]2[C@H](Sc2ccccc2N13)c1ccc(cc1)F)C)c1ccc(cc1)Cl
• Title of publication: 1-(4-Chlorophenyl)-8-(4-fluorophenyl)-4-[(<i>E</i>)-(4-fluorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro-1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine
• Authors of publication: N. Srinivasan; R. Sribala; R. Ranjithkumar; S. Perumal; R.V. Krishnakumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4268 - o4268
• a: 10.836 ± 0.005 Å
• b: 11.366 ± 0.004 Å
• c: 23.1 ± 0.003 Å
• α: 90°
• β: 92.63 ± 0.01°
• γ: 90°
• Cell volume: 2842 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes