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66149186777
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Experimental details are described in Supporting Information
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Experimental details are described in Supporting Information.
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0030959257
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An, H.; Cummins, L. L.; Griffey, R. H.; Bharadwaj, R.; Haly, B. D.; Fraser, A. S.; Wilson-Lingardo, L.; Risen, L. M.; Wyatt, J. R.; Cook, P. D. J. Am. Chem. Soc. 1997, 119, 3696-3708.
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Cook, P.D.10
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66149179052
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The single crystal was obtained from a 1 mL solution of benzene and hexane (65:35) containing 1 mg of 9. We investigated 44 combinations of mixed solvents (CH2Cl2, CHCl3, CCl4, PhH) and (C5H12, C6H14, Et2 O, EtOAc, THF, 1,4-dioxane, toluene, MeOH, EtOH, i-PrOH, t-BuOH) for crystallization. The single crystal X-ray diffraction data were collected on a Rigaku R-AXIS RAPID imaging plate diffractometer with MoKα radiation (λ, 0.71075 Å, Crystal data for 9: C 68 H76 N4 O4, C6 H 6, Mr =1091.44, Crystal System, Triclinic, Space group, P1 (no. 1, Lattice Parameters a, 10.4685 (19) Å, b, 14.642 (3) Å, c, 20.231 (5) Å, α, 79.047 (9)°, β, 89.633 (9)°, γ, 81.328 (7)°, V, 30
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r =1091.44, Crystal System = Triclinic, Space group = P1 (no. 1), Lattice Parameters a = 10.4685 (19) Å, b = 14.642 (3) Å, c = 20.231 (5) Å, α = 79.047 (9)°, β = 89.633 (9)°, γ ) 81.328 (7)°, V ) 3009.0
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66149170013
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1 = 0.0444[ I >2σ (I); 11424 refs.], wR = 0.1160(all data; 13580 refs.), Gof ) 1.063. CCDC 706437 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via http://www.ccdc.cam.ac.uk/ data-request/cif.
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1 = 0.0444[ I >2σ (I); 11424 refs.], wR = 0.1160(all data; 13580 refs.), Gof ) 1.063. CCDC 706437 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via http://www.ccdc.cam.ac.uk/ data-request/cif.
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66149171406
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Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr. Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr. Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision D.02; Gaussian, Inc.: Wallingford, CT, 2004.
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