#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000601.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000601 loop_ _publ_author_name 'Woudenberg, R. H.' 'Lie, T. S.' 'van Koningsveld, H.' 'Maat, L.' _publ_section_title ; Structure of 5\b,10\a,10\b-triethylthebaine hydrochloride ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1630 _journal_page_last 1633 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C25 H33 N1 O3,H1 Cl1' _chemical_formula_sum 'C25 H34 Cl N O3' _[local]_cod_chemical_formula_sum_orig 'C25 H34 Cl1 N1 O3' _chemical_formula_weight 432.00 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2y1' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 109.650(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.304(2) _cell_length_b 10.987(2) _cell_length_c 11.833(2) _cell_volume 1139.2 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.1986 _exptl_crystal_density_diffrn 1.26 _exptl_crystal_F_000 464 _[local]_cod_data_source_file al0525.cif _[local]_cod_data_source_block al0525a loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl .8411(2) -.11297 1.0494(2) .109 C(1) .3478(5) .2596(4) .7218(4) .039 C(2) .2305(5) .2625(4) .6117(4) .038 C(3) .2561(4) .2424(4) .5026(4) .033 C(4) .4046(4) .2137(4) .5098(3) .030 C(5) .6274(4) .1861(4) .4683(3) .030 C(6) .6989(5) .3070(4) .4548(4) .033 C(7) .8100(5) .3603(4) .5443(4) .037 C(8) .8542(4) .3163(5) .6673(4) .037 C(9) .7869(4) .1944(5) .8209(4) .036 C(10) .6389(4) .2456(5) .8418(3) .037 C(11) .4972(4) .2313(4) .7287(3) .032 C(12) .5157(4) .2018(4) .6210(3) .027 C(13) .6589(4) .1546(4) .6036(3) .028 C(14) .7850(4) .2217(4) .6953(3) .031 C(15) .6702(5) .0160(4) .6263(4) .038 C(16) .6872(6) -.0140(5) .7542(5) .044 N(17) .8109(4) .0571(4) .8421(4) .045 C(18) .1319(6) .1744(7) .2996(5) .057 C(19) .6686(6) .0897(5) .3905(4) .040 C(20) .8401(6) .0765(6) .4140(5) .057 C(21) .7319(7) .4417(5) .3090(5) .060 C(22) .6702(6) .3854(6) .8607(5) .051 C(23) .5641(7) .4587(6) .9078(5) .065 C(24) .6140(6) .1868(6) .9524(4) .052 C(25) .7480(7) .2079(8) 1.0719(4) .073 C(26) .9687(6) .0227(7) .8422(5) .064 O(1) .1377(3) .2582(4) .3965(3) .046 O(2) .4583(3) .1964(3) .4166(2) .034 O(3) .6509(4) .3420(3) .3379(3) .042 H(11) .324(5) .274(5) .789(4) ? H(21) .126(5) .288(5) .609(4) ? H(71) .869(5) .439(5) .528(4) ? H(81) .934(5) .362(5) .738(4) ? H(91) .877(5) .228(5) .880(4) ? H(151) .569(5) -.023(5) .575(4) ? H(152) .738(5) -.018(5) .612(4) ? H(161) .578(6) -.003(5) .765(4) ? H(162) .707(6) -.083(5) .766(5) ? H(171) .811(6) .039(5) .927(5) ? H(191) .625(6) .009(5) .403(4) ? H(192) .621(6) .106(5) .316(5) ? H(221) .762(6) .390(6) .910(5) ? H(222) .659(6) .420(6) .773(5) ? H(241) .522(6) .225(6) .969(5) ? H(242) .594(6) .072(6) .932(5) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) H(11) 0.92(6) C(2) H(21) 1.00(5) C(7) H(71) 1.07(5) C(8) H(81) 1.04(4) C(9) H(91) 0.97(4) C(15) H(151) 1.02(4) C(15) H(152) 0.80(5) C(16) H(161) 1.07(6) C(1) C(2) 1.390(5) C(1) C(11) 1.400(6) C(2) C(3) 1.406(7) C(3) C(4) 1.392(6) C(3) O(1) 1.375(5) C(4) C(12) 1.380(5) C(4) O(2) 1.369(6) C(5) C(6) 1.517(6) C(5) C(13) 1.567(6) C(5) C(19) 1.534(7) C(5) O(2) 1.488(4) C(6) C(7) 1.341(5) C(6) O(3) 1.358(5) C(7) C(8) 1.456(6) C(8) C(14) 1.322(7) C(9) C(10) 1.582(7) C(9) C(14) 1.510(6) C(16) H(162) 0.79(6) N(17) H(171) 1.03(6) C(19) H(191) 1.01(6) C(19) H(192) 0.86(5) C(22) H(221) 0.86(5) C(22) H(222) 1.08(6) C(24) H(241) 1.02(6) C(24) H(242) 1.28(6) C(9) N(17) 1.534(7) C(10) C(11) 1.539(5) C(10) C(22) 1.565(8) C(10) C(24) 1.546(7) C(11) C(12) 1.380(6) C(12) C(13) 1.507(6) C(13) C(14) 1.497(5) C(13) C(15) 1.543(6) C(15) C(16) 1.505(8) C(16) N(17) 1.487(6) N(17) C(26) 1.516(7) C(18) O(1) 1.458(8) C(19) C(20) 1.532(8) C(21) O(3) 1.434(8) C(22) C(23) 1.517(10) C(24) C(25) 1.557(6) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) C(1) C(11) 120.7(5) C(1) C(2) C(3) 122.3(4) C(2) C(3) C(4) 116.8(3) C(2) C(3) O(1) 119.2(4) C(4) C(3) O(1) 124.0(4) C(3) C(4) C(12) 119.3(4) C(3) C(4) O(2) 127.3(3) C(12) C(4) O(2) 113.3(3) C(6) C(5) C(13) 111.3(3) C(6) C(5) C(19) 109.6(4) C(6) C(5) O(2) 109.3(3) C(13) C(5) C(19) 117.5(4) C(13) C(5) O(2) 104.2(3) C(19) C(5) O(2) 104.4(3) C(5) C(6) O(3) 110.5(3) C(5) C(6) C(7) 123.3(4) C(7) C(6) O(3) 125.6(4) C(6) C(7) C(8) 121.8(4) C(7) C(8) C(14) 121.0(4) C(10) C(9) C(14) 111.1(3) C(10) C(9) N(17) 114.3(4) C(14) C(9) N(17) 108.0(4) C(9) C(10) C(11) 111.3(3) C(9) C(10) C(22) 104.0(4) DC(9) C(10) C(24) 111.7(4) C(11) C(10) C(22) 106.8(4) C(11) C(10) C(24) 111.4(4) C(22) C(10) C(24) 111.3(4) C(1) C(11) C(12) 115.4(3) C(1) C(11) C(10) 124.8(4) C(10) C(11) C(12) 119.4(4) C(4) C(12) C(11) 124.9(4) C(4) C(12) C(13) 108.4(3) C(11) C(12) C(13) 126.7(3) C(12) C(13) C(5) 101.2(3) C(12) C(13) C(14) 104.2(3) C(12) C(13) C(15) 109.1(4) C(5) C(13) C(14) 117.6(4) C(5) C(13) C(15) 112.0(3) C(14) C(13) C(15) 111.7(3) C(8) C(14) C(9) 123.9(4) C(8) C(14) C(13) 122.3(4) C(9) C(14) C(13) 111.2(4) C(13) C(15) C(16) 111.7(4) C(15) C(16) N(17) 112.6(5) C(9) N(17) C(16) 111.5(3) C(9) N(17) C(26) 109.4(4) C(16) N(17) C(26) 113.0(5) C(5) C(19) C(20) 114.3(4) C(10) C(22) C(23) 117.4(5) C(10) C(24) C(25) 113.9(5) C(3) O(1) C(18) 116.4(4) C(4) O(2) C(5) 107.6(3) C(6) O(3) C(21) 116.1(3)