#------------------------------------------------------------------------------ #$Date: 2012-01-03 17:39:29 +0000 (Tue, 03 Jan 2012) $ #$Revision: 31972 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008274.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_2008274 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 381 _journal_page_last 383 _publ_section_title ; 5,6,7,8,9,10,11,12,18,19,21,22-Dodecahydro-8,9:18,19-dibenzo-1,4,7-trioxa- 11,16-diazacyclononadeca-10,16-diene ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'H\"okelek, Tuncer' 'K\?il\?i\,c, Zeynel' 'B\.ilge, Selen' _chemical_formula_moiety 'C22 H26 N2 O3' _chemical_formula_sum 'C22 H26 N2 O3' _chemical_formula_weight 366.46 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x+1/2,y+1/2,-z' '-x,-y,-z' 'x+1/2,-y+1/2,z' _cell_length_a 8.0010(10) _cell_length_b 15.6390(10) _cell_length_c 16.4050(10) _cell_angle_alpha 90 _cell_angle_beta 94.150(10) _cell_angle_gamma 90 _cell_volume 2047.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.189 _refine_ls_R_factor_obs 0.064 _refine_ls_wR_factor_obs 0.060 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.6464(2) 0.22632(9) 0.57999(9) 0.0515(3) O2 0.6571(2) 0.31510(10) 0.73500(9) 0.0541(3) O3 0.6602(2) 0.21750(10) 0.88890(10) 0.0553(3) N1 0.6680(2) -0.02670(10) 0.59270(10) 0.0512(4) N2 0.6191(3) -0.03900(10) 0.90400(10) 0.0558(4) C1 0.6955(3) -0.09740(10) 0.72670(10) 0.0488(5) C2 0.5782(3) -0.0648(2) 0.65770(10) 0.0511(5) C3 0.6498(3) 0.05240(10) 0.58200(10) 0.0450(4) C4 0.7284(3) 0.10020(10) 0.51770(10) 0.0413(4) C5 0.8083(3) 0.05850(10) 0.45700(10) 0.0501(5) C6 0.8787(3) 0.1030(2) 0.3956(2) 0.0578(5) C7 0.8688(3) 0.1911(2) 0.3947(2) 0.0569(5) C8 0.7916(3) 0.23480(10) 0.45490(10) 0.0515(5) C9 0.7221(3) 0.18970(10) 0.51680(10) 0.0434(4) C10 0.6549(3) 0.31710(10) 0.58950(10) 0.0516(5) C11 0.5633(3) 0.3403(2) 0.6623(2) 0.0554(5) C12 0.5719(3) 0.3354(2) 0.8051(2) 0.0593(5) C13 0.6742(3) 0.3083(2) 0.8800(2) 0.0567(5) C14 0.7471(3) 0.1799(2) 0.95420(10) 0.0482(4) C15 0.8485(3) 0.2250(2) 1.01180(10) 0.0559(5) C16 0.9383(3) 0.1814(2) 1.0740(2) 0.0630(6) C17 0.9272(3) 0.0942(2) 1.0800(2) 0.0650(6) C18 0.8243(3) 0.0499(2) 1.0240(2) 0.0584(5) C19 0.7327(3) 0.0910(2) 0.96030(10) 0.0477(4) C20 0.6231(3) 0.0412(2) 0.90190(10) 0.0491(5) C21 0.5063(3) -0.0844(2) 0.84550(10) 0.0548(5) C22 0.6041(3) -0.1427(2) 0.79200(10) 0.0507(5) H11 0.760(3) -0.0490(10) 0.7520(10) 0.0558(5) H12 0.773(3) -0.135(2) 0.7040(10) 0.0672(6) H21 0.503(2) -0.0240(10) 0.6820(10) 0.0482(5) H22 0.508(3) -0.1140(10) 0.6360(10) 0.0609(5) H31 0.583(3) 0.0840(10) 0.6180(10) 0.0659(6) H51 0.819(3) -0.001(2) 0.4590(10) 0.0697(6) H61 0.934(3) 0.074(2) 0.3530(10) 0.0710(6) H71 0.913(3) 0.224(2) 0.351(2) 0.0824(7) H81 0.790(3) 0.2930(10) 0.4560(10) 0.0596(5) H101 0.606(3) 0.3470(10) 0.5410(10) 0.0482(5) H102 0.773(3) 0.3330(10) 0.5950(10) 0.0571(5) H111 0.452(3) 0.311(2) 0.6610(10) 0.0697(6) H112 0.546(3) 0.402(2) 0.6630(10) 0.0672(6) H121 0.459(3) 0.305(2) 0.800(2) 0.0799(6) H122 0.554(3) 0.397(2) 0.8070(10) 0.0735(6) H131 0.635(3) 0.337(2) 0.9310(10) 0.0723(6) H132 0.796(3) 0.3220(10) 0.8760(10) 0.0634(6) H151 0.858(3) 0.2840(10) 1.0080(10) 0.0596(5) H161 1.010(3) 0.216(2) 1.1140(10) 0.0723(6) H171 0.992(3) 0.064(2) 1.124(2) 0.0849(7) H181 0.811(3) -0.008(2) 1.0290(10) 0.0761(6) H201 0.557(3) 0.0740(10) 0.8590(10) 0.0545(5) H211 0.433(3) -0.1190(10) 0.8770(10) 0.0571(5) H212 0.433(3) -0.0460(10) 0.8120(10) 0.0520(5) H221 0.688(3) -0.178(2) 0.8300(10) 0.0672(6) H222 0.522(3) -0.1840(10) 0.7660(10) 0.0634(5) 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 0.0679(9) 0.0354(7) 0.0525(8) 0.0016(7) 0.0152(7) 0.0029(7) O2 0.0549(9) 0.0574(9) 0.0502(8) 0.0053(8) 0.0056(7) -0.0008(8) O3 0.0680(10) 0.0449(8) 0.0524(8) -0.0055(8) -0.0008(8) -0.0031(7) N1 0.0620(10) 0.0430(10) 0.0500(10) 0.0002(9) 0.0115(9) 0.0076(8) N2 0.0670(10) 0.0500(10) 0.0500(10) -0.0010(10) 0.0060(10) -0.0057(9) C1 0.0510(10) 0.0460(10) 0.0500(10) -0.0030(10) 0.0090(10) 0.0030(10) C2 0.0540(10) 0.0460(10) 0.0540(10) -0.0030(10) 0.0090(10) 0.0080(10) C3 0.0440(10) 0.0450(10) 0.0460(10) 0.0000(10) 0.0047(9) 0.0020(10) C4 0.0400(10) 0.0410(10) 0.0420(10) 0.0003(9) 0.0004(9) 0.0050(9) C5 0.0530(10) 0.0430(10) 0.0550(10) 0.0000(10) 0.0090(10) 0.0020(10) C6 0.0620(10) 0.0580(10) 0.0560(10) 0.0030(10) 0.0180(10) -0.0010(10) C7 0.0580(10) 0.0590(10) 0.0550(10) -0.0020(10) 0.0150(10) 0.0120(10) C8 0.0570(10) 0.0420(10) 0.0550(10) 0.0010(10) 0.0070(10) 0.0100(10) C9 0.0430(10) 0.0430(10) 0.0430(10) 0.0006(9) 0.0016(9) 0.0039(9) C10 0.0630(10) 0.0370(10) 0.0550(10) 0.0000(10) 0.0040(10) 0.0040(10) C11 0.0640(10) 0.0440(10) 0.0570(10) 0.0070(10) 0.0010(10) 0.0000(10) C12 0.0710(10) 0.0500(10) 0.0590(10) 0.0070(10) 0.0150(10) -0.0030(10) C13 0.0680(10) 0.0480(10) 0.0550(10) -0.0050(10) 0.0130(10) -0.0040(10) C14 0.0460(10) 0.0570(10) 0.0430(10) 0.0020(10) 0.0104(9) -0.0090(10) C15 0.0570(10) 0.0570(10) 0.0540(10) -0.0020(10) 0.0080(10) -0.0150(10) C16 0.0520(10) 0.0790(10) 0.0570(10) 0.0070(10) 0.0010(10) -0.0240(10) C17 0.0630(10) 0.0760(10) 0.0550(10) 0.0230(10) -0.0060(10) -0.0140(10) C18 0.0610(10) 0.0560(10) 0.0580(10) 0.0130(10) 0.0070(10) -0.0070(10) C19 0.0470(10) 0.0500(10) 0.0470(10) 0.0060(10) 0.0097(9) -0.0090(10) C20 0.0500(10) 0.0520(10) 0.0460(10) 0.0050(10) 0.0100(10) -0.0040(10) C21 0.0590(10) 0.0540(10) 0.0520(10) -0.0080(10) 0.0120(10) -0.0010(10) C22 0.0640(10) 0.0430(10) 0.0460(10) -0.0040(10) 0.0100(10) 0.0010(10) 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 C9 . . 1.364(3) yes O1 C10 . . 1.429(3) yes O2 C11 . . 1.418(3) yes O2 C12 . . 1.414(3) yes O3 C13 . . 1.433(3) yes O3 C14 . . 1.367(3) yes N1 C2 . . 1.456(3) yes N1 C3 . . 1.256(3) yes N2 C20 . . 1.256(3) yes N2 C21 . . 1.455(3) yes C1 C2 . . 1.506(3) yes C1 C22 . . 1.515(3) yes C1 H11 . . 0.99(2) no C1 H12 . . 0.95(2) no C2 H21 . . 0.99(2) no C2 H22 . . 1.00(2) no C3 C4 . . 1.470(3) yes C3 H31 . . 0.96(2) no C4 C5 . . 1.384(3) no C4 C9 . . 1.400(3) yes C5 C6 . . 1.378(3) no C5 H51 . . 0.93(2) no C17 C18 . . 1.375(4) no C17 H171 . . 0.98(3) no C18 C19 . . 1.390(3) no C18 H181 . . 0.92(3) no C19 C20 . . 1.473(3) yes C20 H201 . . 0.99(2) no C6 C7 . . 1.380(4) no C6 H61 . . 0.97(2) no C7 C8 . . 1.382(3) no C7 H71 . . 0.97(3) no C8 C9 . . 1.386(3) no C8 H81 . . 0.91(2) no C10 C11 . . 1.491(4) yes C10 H101 . . 0.99(2) no C10 H102 . . 0.98(2) no C11 H111 . . 1.00(2) no C11 H112 . . 0.97(2) no C12 C13 . . 1.488(3) yes C12 H121 . . 1.02(3) no C12 H122 . . 0.97(2) no C13 H131 . . 1.01(2) no C13 H132 . . 1.00(2) no C14 C15 . . 1.393(3) no C14 C19 . . 1.398(3) yes C15 C16 . . 1.384(3) no C15 H151 . . 0.92(2) no C16 C17 . . 1.371(4) no C16 H161 . . 1.00(2) no C21 C22 . . 1.520(3) yes C21 H211 . . 0.97(2) no C21 H212 . . 0.99(2) no C22 H221 . . 1.03(2) no C22 H222 . . 0.99(2) no _cod_database_code 2008274