Information card for entry 2023511

Structure parameters

• Chemical name: 1',4'-Diphenyl-1a,1',4',4'',5'',9b-hexahydro-2''<i>H</i>-dispiro[cyclopropa[l]phenanthrene-1,2'-[1,4]epoxynaphthalene-3',3''-thiophene]
• Formula: C39 H30 O S
• Calculated formula: C39 H30 O S
• SMILES: S1CC[C@@]2([C@]3([C@H]4c5ccccc5c5ccccc5[C@@H]34)[C@@]3(O[C@]2(c2c3cccc2)c2ccccc2)c2ccccc2)C1.S1CC[C@]2([C@@]3([C@@H]4c5ccccc5c5ccccc5[C@H]34)[C@]3(O[C@@]2(c2c3cccc2)c2ccccc2)c2ccccc2)C1
• Title of publication: Synthesis and structure of 1′,4′-diphenyl-1a,1′,4′,4′′,5′′,9b-hexahydro-2′′H-dispiro[cyclopropa[l]phenanthrene-1,2′-[1,4]epoxynaphthalene-3′,3′′-thiophene]
• Authors of publication: Wen, Yuewei; Thamattoor, Dasan M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• a: 10.2352 ± 0.0014 Å
• b: 14.3939 ± 0.0014 Å
• c: 19.12 ± 0.003 Å
• α: 90°
• β: 98.121 ± 0.012°
• γ: 90°
• Cell volume: 2788.6 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No