#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008385.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2008385 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 596 _journal_page_last 599 _publ_section_title ; 3,3,6,6-Tetramethyl-9-(3-nitrophenyl)-3,4,5,6,9,10-hexahydroacridine- 1,8(2H,7H)-dione ; loop_ _publ_author_name 'H\'ector Novoa de Armas' 'Norbert M. Blaton' 'Oswald M. Peeters' 'Camiel J. De Ranter' 'Margarita Su\'arez Navarro' 'Yamila Verdecia Reyes' 'Estael Ochoa Rodr\'iguez' 'Esperanza Salfr\'an' _chemical_formula_moiety 'C23 H26 N2 O4' _chemical_formula_sum 'C23 H26 N2 O4' _chemical_formula_weight 394.46 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 11.8787(8) _cell_length_b 15.4830(10) _cell_length_c 12.3467(8) _cell_angle_alpha 90. _cell_angle_beta 108.210(10) _cell_angle_gamma 90. _cell_volume 2157.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.2147 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy O1 0.72008(17) 0.21764(13) 0.69777(16) 0.0648(7) Uani 1.000 O2' 0.26773(18) 0.21688(18) 0.8305(3) 0.0971(10) Uani 1.000 O3' 0.3386(2) 0.12426(19) 0.7408(3) 0.1046(13) Uani 1.000 O8 0.74453(19) -0.03031(14) 0.9757(2) 0.0816(8) Uani 1.000 N1 1.00889(18) 0.20421(13) 1.05772(18) 0.0505(7) Uani 1.000 N2' 0.3506(2) 0.17722(19) 0.8158(3) 0.0742(10) Uani 1.000 C1 0.8155(2) 0.24368(17) 0.7647(2) 0.0500(8) Uani 1.000 C1' 0.6799(2) 0.17734(16) 0.9364(2) 0.0481(8) Uani 1.000 C2 0.8894(3) 0.3093(2) 0.7289(3) 0.0650(10) Uani 1.000 C2' 0.5662(2) 0.15811(17) 0.8676(2) 0.0529(8) Uani 1.000 C3 0.9615(2) 0.36813(19) 0.8245(3) 0.0593(9) Uani 1.000 C3' 0.4712(2) 0.19642(18) 0.8918(3) 0.0557(9) Uani 1.000 C4 1.0337(2) 0.31084(17) 0.9225(3) 0.0549(9) Uani 1.000 C4' 0.4836(3) 0.2521(2) 0.9805(3) 0.0666(11) Uani 1.000 C4a 0.9623(2) 0.23996(15) 0.9512(2) 0.0442(7) Uani 1.000 C5 1.0413(2) 0.08701(17) 1.1958(2) 0.0531(8) Uani 1.000 C5' 0.5969(3) 0.2713(3) 1.0488(3) 0.0768(13) Uani 1.000 C6 0.9750(2) 0.01854(17) 1.2422(2) 0.0536(9) Uani 1.000 C6' 0.6934(3) 0.2341(2) 1.0260(3) 0.0650(10) Uani 1.000 C7 0.9112(2) -0.04096(17) 1.1445(2) 0.0564(9) Uani 1.000 C8 0.8322(2) 0.00498(17) 1.0410(3) 0.0547(9) Uani 1.000 C8a 0.8665(2) 0.09158(15) 1.0169(2) 0.0451(7) Uani 1.000 C9 0.7887(2) 0.13917(16) 0.9131(2) 0.0471(7) Uani 1.000 C9a 0.86032(19) 0.20869(15) 0.8784(2) 0.0435(7) Uani 1.000 C10a 0.9668(2) 0.12733(16) 1.0865(2) 0.0460(8) Uani 1.000 C31 0.8784(3) 0.4272(2) 0.8628(3) 0.0808(13) Uani 1.000 C32 1.0470(3) 0.4227(3) 0.7816(3) 0.0939(16) Uani 1.000 C61 0.8847(3) 0.0609(2) 1.2908(3) 0.0747(12) Uani 1.000 C62 1.0646(3) -0.0324(2) 1.3366(3) 0.0746(11) Uani 1.000 H1 1.06569 0.23037 1.10768 0.0657 Uani 1.000 H2' 0.55370 0.12034 0.80635 0.0688 Uani 1.000 H2A 0.83763 0.34479 0.66917 0.0845 Uani 1.000 H2B 0.94323 0.27932 0.69678 0.0845 Uani 1.000 H4' 0.41784 0.27628 0.99440 0.0869 Uani 1.000 H4A 1.09898 0.28557 0.90208 0.0714 Uani 1.000 H4B 1.06696 0.34641 0.98955 0.0714 Uani 1.000 H5' 0.60864 0.30902 1.10990 0.1001 Uani 1.000 H5A 1.06908 0.13197 1.25262 0.0691 Uani 1.000 H5B 1.11022 0.06050 1.18339 0.0691 Uani 1.000 H6' 0.76941 0.24783 1.07243 0.0844 Uani 1.000 H7A 0.96976 -0.07398 1.12224 0.0733 Uani 1.000 H7B 0.86352 -0.08149 1.17131 0.0733 Uani 1.000 H9 0.76162 0.09781 0.85023 0.0612 Uani 1.000 H31A 0.83294 0.46153 0.79953 0.1049 Uani 1.000 H31B 0.92403 0.46431 0.92273 0.1049 Uani 1.000 H31C 0.82580 0.39274 0.89033 0.1049 Uani 1.000 H32A 1.00256 0.45625 0.71703 0.1221 Uani 1.000 H32B 1.10058 0.38528 0.75973 0.1221 Uani 1.000 H32C 1.09116 0.46059 0.84132 0.1221 Uani 1.000 H61A 0.82974 0.09440 1.23235 0.0966 Uani 1.000 H61B 0.92524 0.09784 1.35319 0.0966 Uani 1.000 H61C 0.84257 0.01695 1.31715 0.0966 Uani 1.000 H62A 1.02392 -0.07592 1.36544 0.0970 Uani 1.000 H62B 1.10497 0.00611 1.39726 0.0970 Uani 1.000 H62C 1.12116 -0.05936 1.30640 0.0970 Uani 1.000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0509(11) 0.0720(13) 0.0508(12) 0.0086(9) -0.0141(10) -0.0036(9) O2' 0.0353(11) 0.1085(19) 0.141(2) 0.0103(11) 0.0181(13) 0.0140(17) O3' 0.0473(13) 0.1011(19) 0.137(3) -0.0027(12) -0.0122(14) -0.0254(19) O8 0.0688(14) 0.0677(13) 0.0875(16) -0.0263(11) -0.0057(12) -0.0081(12) N1 0.0374(11) 0.0531(12) 0.0464(12) -0.0106(9) -0.0080(10) 0.0063(10) N2' 0.0377(13) 0.0711(17) 0.103(2) -0.0035(12) 0.0063(14) 0.0134(16) C1 0.0407(14) 0.0560(14) 0.0448(15) 0.0139(11) 0.0012(12) -0.0006(11) C1' 0.0328(12) 0.0519(14) 0.0519(15) -0.0005(10) 0.0020(11) -0.0017(11) C2 0.0635(18) 0.0725(18) 0.0518(17) 0.0064(15) 0.0077(14) 0.0118(14) C2' 0.0348(12) 0.0532(14) 0.0613(17) -0.0032(10) 0.0013(12) 0.0003(12) C3 0.0476(15) 0.0593(16) 0.0615(18) 0.0009(12) 0.0034(14) 0.0162(13) C3' 0.0284(12) 0.0625(16) 0.0685(18) -0.0009(11) 0.0041(12) 0.0156(14) C4 0.0364(13) 0.0583(15) 0.0633(18) -0.0020(11) 0.0057(12) 0.0132(13) C4' 0.0465(16) 0.084(2) 0.069(2) 0.0174(14) 0.0175(15) 0.0119(16) C4a 0.0309(11) 0.0498(13) 0.0440(14) 0.0045(10) 0.0005(11) 0.0048(10) C5 0.0405(13) 0.0559(15) 0.0539(16) -0.0035(11) 0.0018(12) 0.0097(12) C5' 0.0575(18) 0.102(3) 0.065(2) 0.0186(17) 0.0106(16) -0.0130(18) C6 0.0477(14) 0.0555(15) 0.0543(16) -0.0027(12) 0.0112(13) 0.0064(12) C6' 0.0424(14) 0.082(2) 0.0600(18) 0.0056(14) 0.0007(13) -0.0143(15) C7 0.0512(15) 0.0479(14) 0.0674(18) -0.0039(11) 0.0146(14) 0.0027(12) C8 0.0414(13) 0.0523(14) 0.0654(18) -0.0072(11) 0.0094(13) -0.0088(13) C8a 0.0314(11) 0.0487(13) 0.0478(14) -0.0011(10) 0.0017(11) -0.0039(11) C9 0.0315(11) 0.0530(13) 0.0457(14) -0.0002(10) -0.0040(11) -0.0080(11) C9a 0.0315(11) 0.0473(13) 0.0430(14) 0.0033(9) -0.0007(11) -0.0014(10) C10a 0.0347(12) 0.0492(13) 0.0464(14) -0.0011(10) 0.0017(11) 0.0017(11) C31 0.0632(19) 0.0601(18) 0.100(3) 0.0118(15) -0.0022(19) -0.0052(17) C32 0.076(2) 0.094(3) 0.101(3) -0.0122(19) 0.012(2) 0.045(2) C61 0.076(2) 0.081(2) 0.072(2) -0.0015(17) 0.0300(18) -0.0079(17) C62 0.071(2) 0.0724(19) 0.071(2) -0.0053(16) 0.0087(17) 0.0259(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . . 1.243(3) yes O2' N2' . . 1.221(4) yes O3' N2' . . 1.211(5) yes O8 C8 . . 1.228(4) yes N1 C4a . . 1.374(3) yes N1 C10a . . 1.380(3) yes N2' C3' . . 1.477(4) yes N1 H1 . . 0.8600 no C1 C9a . . 1.442(3) no C1 C2 . . 1.497(4) no C1' C2' . . 1.385(3) no C1' C9 . . 1.528(4) no C1' C6' . . 1.382(4) no C2 C3 . . 1.525(5) no C2' C3' . . 1.388(4) no C3 C31 . . 1.525(5) no C3 C32 . . 1.537(5) no C3 C4 . . 1.529(5) no C3' C4' . . 1.365(5) no C4 C4a . . 1.496(4) no C4' C5' . . 1.379(5) no C4a C9a . . 1.352(3) no C5 C6 . . 1.534(4) no C5 C10a . . 1.499(3) no C5' C6' . . 1.388(5) no C6 C7 . . 1.519(3) no C6 C62 . . 1.529(4) no C6 C61 . . 1.531(4) no C7 C8 . . 1.507(4) no C8 C8a . . 1.459(4) no C8a C10a . . 1.351(3) no C8a C9 . . 1.516(3) no C9 C9a . . 1.514(3) no C2 H2A . . 0.9698 no C2 H2B . . 0.9696 no C2' H2' . . 0.9304 no C4 H4A . . 0.9696 no C4 H4B . . 0.9697 no C4' H4' . . 0.9293 no C5 H5A . . 0.9700 no C5 H5B . . 0.9698 no C5' H5' . . 0.9294 no C6' H6' . . 0.9303 no C7 H7A . . 0.9697 no C7 H7B . . 0.9702 no C9 H9 . . 0.9798 no C31 H31A . . 0.9595 no C31 H31B . . 0.9595 no C31 H31C . . 0.9609 no C32 H32A . . 0.9597 no C32 H32B . . 0.9597 no C32 H32C . . 0.9598 no C61 H61A . . 0.9600 no C61 H61B . . 0.9594 no C61 H61C . . 0.9597 no C62 H62A . . 0.9601 no C62 H62B . . 0.9601 no C62 H62C . . 0.9598 no