#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007158.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_2007158 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 497 _journal_page_last 499 _publ_section_title ; Mephentermine Hemisulfate Monohydrate: an Adrenergic Agent ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Sengupta, Rakhi' 'Banerjee, Rahul' 'Dattagupta, J.K.' _chemical_name_common 'MEPHENTERMINE HEMISULFATE ' _chemical_formula_sum 'C11 H20 N O3 S0.5' _[local]_cod_chemical_formula_sum_orig 'C11 H20 N O3 S0.50' _chemical_formula_iupac 'C11 H18 N1 1+, 0.5S1 O4 2-, H2 O1' _chemical_formula_weight 230.31 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, y-1/2, -z-1/2' _cell_length_a 30.150(10) _cell_length_b 6.644(2) _cell_length_c 12.685(7) _cell_angle_alpha 90.00 _cell_angle_beta 102.60(4) _cell_angle_gamma 90.00 _cell_volume 2479.8(18) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.234 _exptl_crystal_density_meas 1.213 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .051 _refine_ls_wR_factor_obs .160 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S .2534(4) .74398(10) .2511(3) .0347(9) Uani d . 1 . S O1 .2234(2) .6155(6) .3061(3) .056(2) Uani d . 1 . O O2 .2752(3) .6148(6) .1902(3) .065(2) Uani d . 1 . O O3 .2813(3) .8729(5) .3290(3) .057(2) Uani d . 1 . O O4 .2215(3) .8700(6) .1718(2) .062(2) Uani d . 1 . O C11 .4073(3) 1.1070(7) .5810(5) .042(3) Uani d . 1 . C C12 .4259(4) 1.1733(9) .6853(6) .066(4) Uani d . 1 . C H12 .4103(4) 1.1520(9) .7400(6) .079 Uiso calc R 1 . H C13 .4674(6) 1.2709(12) .7080(9) .085(5) Uani d . 1 . C H13 .4797(6) 1.3152(12) .7779(9) .102 Uiso calc R 1 . H C14 .4907(4) 1.3025(9) .6269(6) .069(4) Uani d . 1 . C H14 .5187(4) 1.3677(9) .6421(6) .082 Uiso calc R 1 . H C15 .4723(6) 1.2366(11) .5224(9) .068(4) Uani d . 1 . C H15 .4879(6) 1.2580(11) .4678(9) .081 Uiso calc R 1 . H C16 .4307(5) 1.1393(10) .4996(6) .047(3) Uani d . 1 . C H16 .4184(5) 1.0954(10) .4297(6) .057 Uiso calc R 1 . H C17 .3616(4) 1.0023(8) .5526(5) .044(3) Uani d . 1 . C H171 .3432(4) 1.0441(8) .6026(5) .053 Uiso calc R 1 . H H172 .3459(4) 1.0413(8) .4804(5) .053 Uiso calc R 1 . H N11 .3177(4) .7045(8) .5365(4) .031(2) Uani d . 1 . N H11N .3055(4) .7593(8) .5885(4) .037 Uiso calc R 1 . H H12N .3034(4) .7612(8) .4738(4) .037 Uiso calc R 1 . H C18 .3674(6) .7764(12) .5576(6) .037(2) Uani d . 1 . C C19 .3883(5) .6750(9) .4819(6) .068(4) Uani d . 1 . C H191 .3893(5) .5331(9) .4965(6) .081 Uiso calc R 1 . H H192 .4187(5) .7247(9) .4885(6) .081 Uiso calc R 1 . H H193 .3711(5) .6991(9) .4100(6) .081 Uiso calc R 1 . H C20 .3044(2) .4861(5) .5300(4) .048(2) Uani d . 1 . C H201 .2719(2) .4750(5) .5161(4) .057 Uiso calc R 1 . H H202 .3176(2) .4210(5) .5971(4) .057 Uiso calc R 1 . H H203 .3154(2) .4229(5) .4725(4) .057 Uiso calc R 1 . H C121 .3825(3) .7041(5) .6753(3) .061(3) Uani d . 1 . C H331 .3668(3) .7801(5) .7204(3) .073 Uiso calc R 1 . H H332 .4147(3) .7232(5) .6995(3) .073 Uiso calc R 1 . H H333 .3754(3) .5639(5) .6795(3) .073 Uiso calc R 1 . H C21 .0902(3) 1.1034(5) .9250(3) .047(3) Uani d R 1 . C C22 .0724(3) 1.1741(5) .8213(3) .046(3) Uani d R 1 . C H22 .0882(3) 1.1550(5) .7669(3) .055 Uiso calc R 1 . H C23 .0307(4) 1.2733(10) .7990(5) .051(2) Uani d . 1 . C H23 .0188(4) 1.3208(10) .7296(5) .061 Uiso calc R 1 . H C24 .0069(4) 1.3016(9) .8799(6) .062(3) Uani d . 1 . C H24 -.0209(4) 1.3678(9) .8647(6) .074 Uiso calc R 1 . H C25 .0246(6) 1.2316(11) .9835(8) .064(3) Uani d . 1 . C H25 .0087(6) 1.2506(11) 1.0378(8) .077 Uiso calc R 1 . H C26 .0663(6) 1.1327(13) 1.0060(8) .071(4) Uani d . 1 . C H26 .0783(6) 1.0859(13) 1.0755(8) .085 Uiso calc R 1 . H C27 .1362(4) .9997(10) .9454(5) .050(3) Uani d . 1 . C H271 .1519(4) 1.0327(10) 1.0185(5) .060 Uiso calc R 1 . H H272 .1534(4) 1.0600(10) .8973(5) .060 Uiso calc R 1 . H N21 .1888(5) .7120(8) .9680(5) .045(2) Uani d . 1 . N H21N .2043(5) .7711(8) .9234(5) .054 Uiso calc R 1 . H H22N .1996(5) .7595(8) 1.0351(5) .054 Uiso calc R 1 . H C28 .1387(6) .7634(10) .9324(6) .034(2) Uani d . 1 . C C29 .1112(5) .6730(9) 1.0142(5) .061(4) Uani d . 1 . C H291 .1261(5) .7086(9) 1.0867(5) .073 Uiso calc R 1 . H H292 .1100(5) .5291(9) 1.0073(5) .073 Uiso calc R 1 . H H293 .0809(5) .7264(9) .9984(5) .073 Uiso calc R 1 . H C30 .1146(3) .7051(7) .8178(4) .059(3) Uani d . 1 . C H301 .1310(3) .7590(7) .7673(4) .070 Uiso calc R 1 . H H302 .0843(3) .7584(7) .8025(4) .070 Uiso calc R 1 . H H303 .1134(3) .5611(7) .8116(4) .070 Uiso calc R 1 . H C31 .1956(3) .4901(7) .9668(4) .069(3) Uani d . 1 . C H311 .2274(3) .4601(7) .9894(4) .083 Uiso calc R 1 . H H312 .1844(3) .4398(7) .8950(4) .083 Uiso calc R 1 . H H313 .1794(3) .4274(7) 1.0153(4) .083 Uiso calc R 1 . H O1W .1756(5) .2510(5) .2130(3) .0620(10) Uani d . 1 . O O2W .3184(5) 1.2515(6) .2884(4) .082(3) Uani d . 1 . O H1OW .2004 .3479 .2417 .050 Uiso d . 1 . H H2OW .2004 .1479 .2020 .050 Uiso d . 1 . H H3OW .3004 1.3457 .2587 .050 Uiso d . 1 . H H4OW .3004 1.1494 .2977 .050 Uiso d . 1 . H 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 S .033(2) .0404(4) .0289(4) .0004(5) .0028(5) .0036(8) O1 .056(4) .051(2) .071(3) -.015(3) .033(3) -.025(2) O2 .091(7) .059(3) .052(3) .004(4) .033(3) -.014(2) O3 .057(4) .053(2) .053(3) -.016(3) -.009(3) -.006(2) O4 .088(7) .058(2) .028(3) .012(4) -.016(3) -.010(2) C11 .044(5) .042(4) .045(5) .004(3) .017(4) .014(3) C12 .082(9) .060(5) .050(5) -.003(6) .003(6) -.009(4) C13 .098(11) .068(6) .077(7) .008(6) -.007(7) .008(5) C14 .057(7) .056(4) .076(6) -.010(4) -.022(5) -.004(4) C15 .069(7) .068(5) .077(6) -.014(5) .041(5) -.002(4) C16 .059(5) .052(4) .031(3) -.015(4) .009(3) -.012(3) C17 .041(6) .030(3) .056(4) -.003(3) -.002(4) .005(3) N11 .036(4) .038(2) .018(2) .006(2) .005(2) .005(2) C18 .032(4) .050(3) .028(3) -.001(2) .004(3) .009(2) C19 .064(10) .060(4) .084(6) .012(5) .029(7) -.027(4) C20 .051(4) .033(3) .064(4) -.005(3) .025(3) .006(3) C121 .062(7) .057(4) .052(4) .000(4) -.011(5) .002(3) C21 .050(6) .041(4) .042(5) -.008(4) -.006(4) .009(3) C22 .051(6) .050(4) .037(5) .006(4) .013(4) -.002(3) C23 .056(5) .061(4) .031(3) .022(4) -.003(3) .005(3) C24 .053(6) .065(4) .073(6) .002(4) .023(5) -.012(4) C25 .064(7) .074(5) .053(5) .006(5) .011(5) .001(4) C26 .073(7) .080(7) .062(6) -.004(6) .021(5) -.016(5) C27 .051(7) .060(5) .038(4) -.018(4) .006(4) -.004(3) N21 .036(4) .046(3) .047(4) -.004(2) -.003(2) .000(2) C28 .036(5) .033(2) .035(3) -.003(2) .016(2) -.001(2) C29 .062(10) .064(4) .062(5) .003(5) .025(6) -.006(4) C30 .061(7) .065(4) .040(3) -.006(4) -.010(4) -.025(3) C31 .094(7) .064(4) .036(3) -.006(5) -.016(3) .006(3) O1W .060(3) .062(3) .064(2) -.001(2) .011(2) -.001(2) O2W .081(6) .061(3) .102(3) .002(3) .016(4) .017(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S O2 . 1.409(9) ? S O3 . 1.433(7) ? S O4 . 1.490(8) ? S O1 . 1.521(9) ? C11 C16 . 1.389(15) ? C11 C12 . 1.391(7) ? C11 C17 . 1.516(14) ? C12 C13 . 1.38(2) ? C12 H12 . .93 ? C13 C14 . 1.38(2) ? C13 H13 . .93 ? C14 C15 . 1.392(10) ? C14 H14 . .93 ? C15 C16 . 1.38(2) ? C15 H15 . .93 ? C16 H16 . .93 ? C17 C18 . 1.511(8) ? C17 H171 . .97 ? C17 H172 . .97 ? N11 C20 . 1.502(5) ? N11 C18 . 1.54(2) ? N11 H11N . .90 ? N11 H12N . .90 ? C18 C19 . 1.43(2) ? C18 C121 . 1.539(7) ? C19 H191 . .96 ? C19 H192 . .96 ? C19 H193 . .96 ? C20 H201 . .96 ? C20 H202 . .96 ? C20 H203 . .96 ? C121 H331 . .96 ? C121 H332 . .96 ? C121 H333 . .96 ? C21 C26 . 1.39(2) ? C21 C22 . 1.39 ? C21 C27 . 1.517(15) ? C22 C23 . 1.391(11) ? C22 H22 . .93 ? C23 C24 . 1.388(12) ? C23 H23 . .93 ? C24 C25 . 1.386(9) ? C24 H24 . .93 ? C25 C26 . 1.39(2) ? C25 H25 . .93 ? C26 H26 . .93 ? C27 C28 . 1.583(8) ? C27 H271 . .97 ? C27 H272 . .97 ? N21 C31 . 1.488(6) ? N21 C28 . 1.52(2) ? N21 H21N . .90 ? N21 H22N . .90 ? C28 C30 . 1.526(9) ? C28 C29 . 1.58(2) ? C29 H291 . .96 ? C29 H292 . .96 ? C29 H293 . .96 ? C30 H301 . .96 ? C30 H302 . .96 ? C30 H303 . .96 ? C31 H311 . .96 ? C31 H312 . .96 ? C31 H313 . .96 ? O1W H1OW . .993(10) ? O1W H2OW . 1.045(10) ? O2W H3OW . .859(9) ? O2W H4OW . .892(10) ? _cod_database_code 2007158