data_2011623 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e572 _journal_page_last e573 _publ_section_title ; Lansoprazole, an antiulcerative drug ; loop_ _publ_author_name 'Vyas, K.' 'Sivalakshmidevi, A.' 'Om Reddy, G.' _chemical_name_common 'lansoprazole' _chemical_formula_moiety 'C16 H14 F3 N3 O2 S' _chemical_formula_sum 'C16 H14 F3 N3 O2 S' _chemical_formula_weight 369.36 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 15.8700(10) _cell_length_b 7.3481(8) _cell_length_c 14.2620(10) _cell_angle_alpha 90.00 _cell_angle_beta 102.032(5) _cell_angle_gamma 90.000 _cell_volume 1626.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 298.2 _exptl_crystal_density_diffrn 1.508 _diffrn_ambient_temperature 298.2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy S1 -.01220(3) -.11105(6) .38378(4) .0457(2) Uani d ? . 1.000 F1 -.48890(10) -.3803(3) .1126(2) .1220(9) Uani d ? . 1.000 F2 -.51580(10) -.5022(4) .2375(2) .1130(8) Uani d ? . 1.000 F3 -.52930(10) -.6580(3) .1113(2) .1161(8) Uani d ? . 1.000 O1 -.34187(9) -.4545(2) .24220(10) .0549(4) Uani d ? . 1.000 O2 -.04880(10) -.1399(2) .27970(10) .0598(5) Uani d ? . 1.000 N1 .15470(10) -.1606(2) .46620(10) .0436(4) Uani d ? . 1.000 N2 .09910(10) -.4009(2) .37810(10) .0427(4) Uani d ? . 1.000 N3 -.08760(10) -.5425(2) .37560(10) .0424(4) Uani d ? . 1.000 C1 .18400(10) -.4419(3) .41370(10) .0422(5) Uani d ? . 1.000 C2 .2341(2) -.5932(3) .4013(2) .0590(7) Uani d ? . 1.000 C3 .3193(2) -.5869(4) .4475(2) .0682(8) Uani d ? . 1.000 C4 .35390(10) -.4390(4) .5037(2) .0659(7) Uani d ? . 1.000 C5 .30460(10) -.2915(4) .5157(2) .0557(6) Uani d ? . 1.000 C6 .21790(10) -.2926(3) .46840(10) .0423(5) Uani d ? . 1.000 C7 .08690(10) -.2343(3) .41210(10) .0402(5) Uani d ? . 1.000 C8 -.07670(10) -.2506(3) .45030(10) .0428(5) Uani d ? . 1.000 C9 -.12940(10) -.3870(2) .38560(10) .0366(5) Uani d ? . 1.000 C10 -.21410(10) -.3500(3) .33960(10) .0390(5) Uani d ? . 1.000 C11 -.25760(10) -.4901(3) .28350(10) .0403(5) Uani d ? . 1.000 C12 -.21650(10) -.6515(3) .2725(2) .0451(5) Uani d ? . 1.000 C13 -.13130(10) -.6696(3) .31980(10) .0453(5) Uani d ? . 1.000 C14 -.3902(2) -.5970(3) .1906(2) .0628(7) Uani d ? . 1.000 C15 -.4804(2) -.5328(5) .1633(2) .0740(9) Uani d ? . 1.000 C16 -.25830(10) -.1721(3) .3493(2) .0522(6) Uani d ? . 1.000 H1 .056(2) -.446(4) .349(2) .060(8) Uiso d ? . 1.000 H2 .2071 -.6947 .3648 .082 Uiso c ? . 1.000 H3 .3546 -.6765 .4429 .077 Uiso c ? . 1.000 H4 .4149 -.4425 .5381 .080 Uiso c ? . 1.000 H5 .3310 -.1886 .5560 .070 Uiso c ? . 1.000 H6 -.0385 -.3118 .5012 .040 Uiso c ? . 1.000 H7 -.1133 -.1686 .4720 .045 Uiso c ? . 1.000 H8 -.2448 -.7512 .2293 .056 Uiso c ? . 1.000 H9 -.0986 -.7799 .3126 .047 Uiso c ? . 1.000 H10 -.3696 -.6281 .1327 .090 Uiso c ? . 1.000 H11 -.3911 -.6980 .2225 .070 Uiso c ? . 1.000 H12 -.3072 -.1531 .3005 .084 Uiso c ? . 1.000 H13 -.2275 -.0736 .3340 .127 Uiso c ? . 1.000 H14 -.2687 -.1564 .4113 .127 Uiso c ? . 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 S1 .0355(3) .0317(3) .0636(4) .0007(2) -.0040(2) .0060(2) F1 .0670(10) .124(2) .152(2) -.0050(10) -.0310(10) .044(2) F2 .0610(10) .147(2) .138(2) -.0030(10) .0360(10) -.029(2) F3 .0566(9) .132(2) .144(2) -.0300(10) -.0160(10) -.0430(10) O1 .0352(8) .0482(9) .0730(10) -.0013(6) -.0066(7) -.0101(7) O2 .0475(8) .0660(10) .0575(9) -.0044(7) -.0080(7) .0238(8) N1 .0343(8) .0416(9) .0520(9) -.0026(7) .0021(7) -.0031(7) N2 .0390(9) .0369(9) .0475(9) -.0019(6) -.0019(7) -.0018(7) N3 .0364(8) .0385(9) .0509(9) .0053(6) .0060(7) -.0012(7) C1 .0410(10) .0440(10) .0410(10) .0038(8) .0064(8) .0026(8) C2 .0590(10) .0520(10) .0650(10) .0140(10) .0130(10) -.0050(10) C3 .0560(10) .072(2) .079(2) .0270(10) .0180(10) .0080(10) C4 .0380(10) .084(2) .073(2) .0110(10) .0070(10) .0080(10) C5 .0340(10) .0700(10) .0600(10) -.0030(10) .0029(9) -.0010(10) C6 .0345(9) .0460(10) .0450(10) .0009(8) .0060(8) .0022(8) C7 .0347(9) .0361(9) .0460(10) -.0016(7) .0005(7) .0017(8) C8 .0346(9) .0410(10) .0490(10) .0032(7) .0003(8) -.0050(8) C9 .0302(9) .0341(9) .0441(9) .0026(7) .0047(7) .0016(7) C10 .0310(9) .0344(9) .0500(10) .0014(7) .0048(8) -.0014(8) C11 .0320(9) .0410(10) .0460(10) -.0006(7) .0051(7) -.0001(8) C12 .0430(10) .0357(9) .0550(10) -.0022(8) .0059(8) -.0075(8) C13 .0430(10) .0360(10) .0560(10) .0080(8) .0083(9) -.0029(8) C14 .0450(10) .0600(10) .079(2) -.0100(10) .0010(10) -.0160(10) C15 .0430(10) .082(2) .089(2) -.0120(10) -.0040(10) -.008(2) C16 .0400(10) .0390(10) .0720(10) .0098(8) .0015(9) -.0070(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 S1 O2 . . 1.493(2) yes S1 C7 . . 1.787(2) yes S1 C8 . . 1.845(2) yes F1 C15 . . 1.325(4) yes F2 C15 . . 1.317(4) yes F3 C15 . . 1.326(3) yes O1 C11 . . 1.369(2) yes O1 C14 . . 1.411(3) yes N1 C6 . . 1.391(3) yes N1 C7 . . 1.304(2) yes N2 C1 . . 1.371(2) yes N2 C7 . . 1.345(3) yes N2 H1 . . .79(3) no N3 C9 . . 1.344(2) yes N3 C13 . . 1.325(3) yes C1 C2 . . 1.400(3) yes C1 C6 . . 1.389(3) yes C2 C3 . . 1.376(4) yes C2 H2 . . .96 no C3 C4 . . 1.394(4) yes C3 H3 . . .88 no C4 C5 . . 1.367(4) yes C4 H4 . . .99 no C5 C6 . . 1.401(3) yes C5 H5 . . .99 no C8 C9 . . 1.495(2) yes C8 H6 . . .96 no C8 H7 . . .93 no C9 C10 . . 1.394(2) yes C10 C11 . . 1.395(3) yes C10 C16 . . 1.503(3) yes C11 C12 . . 1.378(3) yes C12 C13 . . 1.385(3) yes C12 H8 . . 1.00 no C13 H9 . . .98 no C14 C15 . . 1.481(4) yes C14 H10 . . .98 no C14 H11 . . .87 no C16 H12 . . .94 no C16 H13 . . .93 no C16 H14 . . .94 no