Information card for entry 2207384

Structure parameters

• Chemical name: (1SR,2SR,3SR,10SR,12RS,13RS,14RS,17SR)-13-Hydroxy-11- oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-yl 4-chlorobenzoate
• Formula: C23 H21 Cl O4
• Calculated formula: C23 H21 Cl O4
• SMILES: Clc1cc(C(=O)O[C@@H]2c3c([C@H]4O[C@H]5[C@H](O)[C@@H]6CC[C@H]5[C@H]4[C@H]26)cccc3)ccc1.Clc1cc(C(=O)O[C@H]2c3c([C@@H]4O[C@@H]5[C@@H](O)[C@H]6CC[C@@H]5[C@@H]4[C@@H]26)cccc3)ccc1
• Title of publication: (1<i>SR</i>,2<i>SR</i>,3<i>SR</i>,10<i>SR</i>,12<i>RS</i>,13<i>RS</i>,14<i>RS</i>,17<i>SR</i>)-13-Hydroxy-11-oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-yl 4-chlorobenzoate
• Authors of publication: Ustabaş, Reşat; Çoruh, Ufuk; Menzek, Abdullah; Altundaş, Aliye; Yavuz, Metin; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3859 - o3861
• a: 13.6103 ± 0.0005 Å
• b: 12.5787 ± 0.0006 Å
• c: 21.6102 ± 0.0008 Å
• α: 90°
• β: 94.479 ± 0.003°
• γ: 90°
• Cell volume: 3688.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.714
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes