Information card for entry 4022916

Structure parameters

• Formula: C61 H64 Cl3 O2
• Calculated formula: C61 H65 Cl3 O2
• SMILES: ClC(Cl)Cl.O1c2c3cc(cc2Cc2cc(cc4c2C(=C\c2ccccc2)\Oc2c(C4)cc(cc2Cc2cc(cc4c2[C@H]1[C@@H]([C@H]34)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.O1c2c3cc(cc2Cc2cc(cc4c2C(=C\c2ccccc2)\Oc2c(C4)cc(cc2Cc2cc(cc4c2[C@@H]1[C@H]([C@@H]34)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Photochemical Cycloisomerizations via 7-exo-dig Reactions on a Calix[4]arene Scaffold
• Authors of publication: Hassan Al-Saraierh; David O. Miller; Paris E. Georghiou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4532 - 4535
• a: 13.008 ± 0.003 Å
• b: 24.042 ± 0.004 Å
• c: 17.079 ± 0.003 Å
• α: 90°
• β: 106.986 ± 0.007°
• γ: 90°
• Cell volume: 5108.4 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.2157
• Residual factor for significantly intense reflections: 0.1636
• Weighted residual factors for significantly intense reflections: 0.3557
• Weighted residual factors for all reflections included in the refinement: 0.3895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No