#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006886.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_2006886 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1887 _journal_page_last 1889 _publ_section_title ; (-)-Formoterol, a Selective \b~2~-Adrenoreceptor Agonist ; loop_ _publ_author_name ' Kurihara, Hiroyuki ' 'Fujita, Shigeo' 'Mase, Toshiyasu' _chemical_formula_moiety 'C19 H25 N2 O4 1+, C4 H5 O6 1-' _chemical_formula_sum 'C23 H30 N2 O10' _chemical_formula_weight 494.50 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' _cell_length_a 18.965(2) _cell_length_b 7.522(2) _cell_length_c 8.7940(10) _cell_angle_alpha 90 _cell_angle_beta 101.130(10) _cell_angle_gamma 90 _cell_volume 1231.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.334 _diffrn_ambient_temperature 296 _refine_ls_R_factor_obs .0662 _refine_ls_wR_factor_obs .0811 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 .35010(10) .573(2) .3815(3) .0418(7) Uani d . . 1.00 O2 .5218(2) .521(2) .8489(4) .0750(10) Uani d . . 1.00 O3 .6749(2) .418(2) .3382(3) .0393(8) Uani d . . 1.00 O4 1.0925(2) .489(2) .9496(6) .113(2) Uani d . . 1.00 O5 .6920(2) 1.707(2) -.0248(4) .0523(10) Uani d . . 1.00 O6 .7441(2) 1.619(2) -.2174(4) .0590(10) Uani d . . 1.00 O7 .64110(10) 1.383(2) .0145(3) .0390(7) Uani d . . 1.00 O8 .78860(10) 1.390(2) .1485(3) .0374(7) Uani d . . 1.00 O9 .7532(2) 1.058(2) .1670(3) .0486(8) Uani d . . 1.00 O10 .7244(2) 1.018(2) -.0886(3) .0429(8) Uani d . . 1.00 N1 .4358(2) .626(2) .6540(3) .0364(8) Uani d . . 1.00 N2 .7517(2) .733(2) .3173(3) .0338(8) Uani d . . 1.00 C1 .4222(2) .572(2) .3818(4) .0316(8) Uani d . . 1.00 C2 .4684(2) .598(2) .5241(4) .0305(8) Uani d . . 1.00 C3 .5425(2) .597(2) .5318(4) .0321(8) Uani d . . 1.00 C4 .5706(2) .576(2) .3983(4) .0345(8) Uani d . . 1.00 C5 .5236(2) .555(2) .2564(4) .0430(10) Uani d . . 1.00 C6 .4499(2) .554(2) .2483(4) .0416(10) Uani d . . 1.00 C7 .4640(2) .586(2) .8026(4) .0450(10) Uani d . . 1.00 C8 .6517(2) .571(2) .4079(4) .0361(8) Uani d . . 1.00 C9 .6748(2) .741(2) .3362(5) .0384(10) Uani d . . 1.00 C10 .8068(2) .732(2) .4662(4) .0389(9) Uani d . . 1.00 C11 .8143(3) .914(2) .5337(6) .0630(10) Uani d . . 1.00 C12 .8768(2) .659(2) .4300(5) .0510(10) Uani d . . 1.00 C13 .9308(2) .614(2) .5745(5) .0500(10) Uani d . . 1.00 C14 .9228(3) .470(2) .6615(7) .065(2) Uani d . . 1.00 C15 .9759(3) .419(2) .7921(7) .072(2) Uani d . . 1.00 C16 1.0367(3) .523(2) .8274(7) .074(2) Uani d . . 1.00 C17 1.0453(3) .665(2) .7420(7) .082(2) Uani d . . 1.00 C18 .9926(3) .717(2) .6162(7) .066(2) Uani d . . 1.00 C19 1.0956(4) .323(2) 1.0228(8) .110(3) Uani d . . 1.00 C20 .7119(2) 1.588(2) -.1147(4) .0383(9) Uani d . . 1.00 C21 .6934(2) 1.398(2) -.0802(4) .0325(8) Uani d . . 1.00 C22 .7617(2) 1.304(2) .0043(4) .0307(8) Uani d . . 1.00 C23 .7456(2) 1.112(2) .0320(4) .0339(8) Uani d . . 1.00 H1 .3299 .5864 .2666 .0446 Uiso d . . 1.00 H2 .5763 .6117 .6372 .0383 Uiso calc . . 1.00 H3 .5445 .5443 .1583 .0490 Uiso calc . . 1.00 H4 .4155 .5294 .1425 .0490 Uiso calc . . 1.00 H5 .3806 .6735 .6249 .0412 Uiso d . . 1.00 H6 .4316 .6203 .8829 .0567 Uiso calc . . 1.00 H7 .6758 .5719 .5215 .0398 Uiso calc . . 1.00 H8 .6486 .4290 .2180 .0453 Uiso d . . 1.00 H9 .6431 .7615 .2306 .0432 Uiso calc . . 1.00 H10 .6697 .8476 .4047 .0432 Uiso calc . . 1.00 H11 .7652 .8228 .2583 .0386 Uiso d . . 1.00 H12 .7505 .6283 .2420 .0386 Uiso d . . 1.00 H13 .7897 .6491 .5443 .0427 Uiso calc . . 1.00 H14 .7661 .9584 .5552 .0788 Uiso calc . . 1.00 H15 .8309 .9997 .4589 .0788 Uiso calc . . 1.00 H16 .8504 .9157 .6353 .0788 Uiso calc . . 1.00 H17 .8961 .7535 .3648 .0566 Uiso calc . . 1.00 H18 .8633 .5501 .3602 .0566 Uiso calc . . 1.00 H19 .8733 .3964 .6363 .0777 Uiso calc . . 1.00 H20 .9669 .3023 .8612 .0821 Uiso calc . . 1.00 H21 1.0916 .7395 .7750 .0928 Uiso calc . . 1.00 H22 .9990 .8338 .5530 .0733 Uiso calc . . 1.00 H23 1.0961 .2162 .9471 .1152 Uiso calc . . 1.00 H24 1.0486 .2989 1.0691 .1152 Uiso calc . . 1.00 H25 1.1372 .3055 1.1118 .1152 Uiso calc . . 1.00 H26 .7153 1.8608 -.0408 .0597 Uiso d . . 1.00 H27 .6751 1.3321 -.1815 .0386 Uiso calc . . 1.00 H28 .6162 1.5143 .0039 .0444 Uiso d . . 1.00 H29 .8007 1.3150 -.0631 .0380 Uiso calc . . 1.00 H30 .7836 1.3053 .2305 .0458 Uiso d . . 1.00 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 .0290(10) .062(2) .0320(10) .0010(10) .0019(9) .0010(10) O2 .055(2) .128(4) .040(2) .038(2) .0030(10) .020(2) O3 .0350(10) .044(2) .040(2) .0030(10) .0100(10) .0040(10) O4 .061(2) .176(6) .086(3) -.003(3) -.022(2) .058(4) O5 .079(2) .035(2) .045(2) .002(2) .018(2) -.0020(10) O6 .093(3) .048(2) .041(2) -.019(2) .028(2) .002(2) O7 .0350(10) .041(2) .0400(10) .0000(10) .0050(10) .0080(10) O8 .0370(10) .038(2) .0330(10) -.0040(10) -.0030(10) -.0030(10) O9 .071(2) .036(2) .0350(10) -.006(2) .0030(10) .0050(10) O10 .059(2) .030(2) .0350(10) .0000(10) -.0050(10) -.0030(10) N1 .0290(10) .051(2) .0300(10) .0070(10) .0060(10) -.0020(10) N2 .0320(10) .041(2) .0280(10) -.0030(10) .0050(10) .0020(10) C1 .0300(10) .035(2) .0290(10) -.003(2) .0040(10) .000(2) C2 .0320(10) .032(2) .0280(10) .004(2) .0060(10) .000(2) C3 .0310(10) .037(2) .0270(10) -.005(2) .0020(10) -.003(2) C4 .0300(10) .041(2) .0320(10) -.002(2) .0040(10) .001(2) C5 .0360(10) .065(3) .0290(10) .005(2) .0100(10) -.001(2) C6 .0350(10) .063(3) .0250(10) .001(2) .0020(10) -.003(2) C7 .045(2) .060(3) .0290(10) .006(2) .0070(10) .000(2) C8 .0320(10) .045(2) .032(2) .004(2) .0090(10) .007(2) C9 .033(2) .039(2) .042(2) .007(2) .006(2) .006(2) C10 .037(2) .051(2) .027(2) .000(2) .0020(10) .007(2) C11 .063(3) .065(3) .054(3) .004(3) -.005(2) -.025(3) C12 .039(2) .068(4) .041(2) .010(2) .0000(10) -.008(2) C13 .034(2) .071(3) .043(2) .011(2) .0020(10) -.009(2) C14 .048(3) .064(4) .076(3) -.001(3) -.001(2) .002(3) C15 .059(3) .087(5) .067(3) .000(3) .004(2) .016(3) C16 .041(2) .115(5) .064(3) .006(3) .002(2) .014(3) C17 .043(3) .124(6) .068(3) -.025(3) -.014(2) .023(3) C18 .034(2) .092(5) .069(3) -.008(2) .002(2) .016(3) C19 .086(5) .174(8) .063(4) .027(6) -.001(3) .046(5) C20 .048(2) .031(2) .0290(10) .001(2) -.0090(10) .0050(10) C21 .036(2) .031(2) .027(2) -.0040(10) -.0020(10) .0010(10) C22 .032(2) .031(2) .028(2) -.0020(10) .0030(10) -.0010(10) C23 .038(2) .028(2) .0340(10) .001(2) .0030(10) .0000(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 C1 1_555 1_555 1.366(4) no O1 H1 1_555 1_555 1.014 no O2 C7 1_555 1_555 1.196(6) no O3 C8 1_555 1_555 1.409(6) no O3 H8 1_555 1_555 1.082 no O4 C16 1_555 1_555 1.380(7) no O4 C19 1_555 1_555 1.400(10) no O5 C20 1_555 1_555 1.297(6) no O5 H26 1_555 1_555 1.259 no O6 C20 1_555 1_555 1.206(6) no O7 C21 1_555 1_555 1.417(5) no O7 H28 1_555 1_555 1.088 no O8 C22 1_555 1_555 1.425(5) no O8 H30 1_555 1_555 .978 no O9 C23 1_555 1_555 1.235(5) no O10 C23 1_555 1_555 1.274(5) no N1 C2 1_555 1_555 1.416(5) no N1 C7 1_555 1_555 1.346(5) no N1 H5 1_555 1_555 1.090 no N2 C9 1_555 1_555 1.499(5) no N2 C10 1_555 1_555 1.510(5) no N2 H11 1_555 1_555 .917 no N2 H12 1_555 1_555 1.027 no C1 C2 1_555 1_555 1.397(5) no C1 C6 1_555 1_555 1.382(5) no C2 C3 1_555 1_555 1.393(5) no C3 C4 1_555 1_555 1.389(5) no C3 H2 1_555 1_555 1.026 no C4 C5 1_555 1_555 1.395(5) no C4 C8 1_555 1_555 1.525(5) no C5 C6 1_555 1_555 1.387(6) no C5 H3 1_555 1_555 1.020 no C6 H4 1_555 1_555 1.044 no C7 H6 1_555 1_555 1.055 no C8 C9 1_555 1_555 1.527(7) no C8 H7 1_555 1_555 1.015 no C9 H9 1_555 1_555 1.016 no C9 H10 1_555 1_555 1.021 no C10 C11 1_555 1_555 1.493(9) no C10 C12 1_555 1_555 1.523(7) no C10 H13 1_555 1_555 1.024 no C11 H14 1_555 1_555 1.024 no C11 H15 1_555 1_555 1.010 no C11 H16 1_555 1_555 1.016 no C12 C13 1_555 1_555 1.509(6) no C12 H17 1_555 1_555 1.023 no C12 H18 1_555 1_555 1.028 no C13 C14 1_555 1_555 1.353(9) no C13 C18 1_555 1_555 1.391(8) no C14 C15 1_555 1_555 1.427(8) no C14 H19 1_555 1_555 1.074 no C15 C16 1_555 1_555 1.380(10) no C15 H20 1_555 1_555 1.099 no C16 C17 1_555 1_555 1.330(10) no C17 C18 1_555 1_555 1.395(8) no C17 H21 1_555 1_555 1.035 no C18 H22 1_555 1_555 1.061 no C19 H23 1_555 1_555 1.041 no C19 H24 1_555 1_555 1.064 no C19 H25 1_555 1_555 1.006 no C20 C21 1_555 1_555 1.515(7) no C21 C22 1_555 1_555 1.534(6) no C21 H27 1_555 1_555 1.020 no C22 C23 1_555 1_555 1.510(6) no C22 H29 1_555 1_555 1.036 no