#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012433.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_2012433 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o42 _journal_page_last o45 _publ_section_title ; A comparison of the supramolecular structures of 1-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 1-(6-amino-1,3-benzodioxol-5-yl)-3-[4-(N,N-dimethylamino)phenyl]prop-2-en-1-one ; loop_ _publ_author_name 'Low, John N.' 'Cobo, Justo' 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Albornoz, Andrea' 'Abonia, Rodrigo' _chemical_formula_moiety 'C19 H19 N O6' _chemical_formula_sum 'C19 H19 N O6' _chemical_formula_weight 357.35 _chemical_melting_point 464 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 23.5477(4) _cell_length_b 4.96050(10) _cell_length_c 14.2556(8) _cell_angle_alpha 90 _cell_angle_beta 100.7020(10) _cell_angle_gamma 90 _cell_volume 1636.21(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.451 _diffrn_ambient_temperature 150.0(10) 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .16792(4) .9086(2) .04794(8) .0228(3) Uani d . 1 . . O C2 .12417(6) 1.0264(3) -.02328(11) .0216(3) Uani d . 1 . . C O3 .06873(4) .9492(2) -.00242(8) .0228(3) Uani d . 1 . . O C3a .07999(6) .7506(3) .06504(10) .0180(3) Uani d . 1 . . C C4 .04112(6) .5963(3) .10051(10) .0180(3) Uani d . 1 . . C C5 .06256(6) .3950(3) .16848(10) .0163(3) Uani d . 1 . . C N5 .02326(5) .2365(2) .20091(9) .0203(3) Uani d . 1 . . N C6 .12324(6) .3693(3) .20219(10) .0160(3) Uani d . 1 . . C C7 .16178(6) .5382(3) .16234(10) .0183(3) Uani d . 1 . . C C7a .13948(6) .7212(3) .09496(11) .0171(3) Uani d . 1 . . C C8 .14568(6) .1787(3) .27912(10) .0169(3) Uani d . 1 . . C O8 .11443(4) .0101(2) .30938(7) .0210(3) Uani d . 1 . . O C9 .20706(6) .2028(3) .32790(11) .0195(3) Uani d . 1 . . C C10 .22878(6) .0449(3) .40162(11) .0188(3) Uani d . 1 . . C C11 .28618(6) .0587(3) .46207(10) .0179(3) Uani d . 1 . . C C12 .32891(6) .2392(3) .44517(10) .0180(3) Uani d . 1 . . C C13 .38233(6) .2436(3) .50627(11) .0180(3) Uani d . 1 . . C O13 .42754(4) .4040(2) .49442(8) .0219(3) Uani d . 1 . . O C131 .42037(7) .5680(3) .41009(12) .0243(4) Uani d . 1 . . C C14 .39292(6) .0760(3) .58688(11) .0185(3) Uani d . 1 . . C O14 .44395(4) .1016(2) .65090(7) .0227(3) Uani d . 1 . . O C141 .48413(7) -.1152(3) .64751(12) .0252(4) Uani d . 1 . . C C15 .35021(7) -.1042(3) .60318(10) .0192(3) Uani d . 1 . . C O15 .36428(5) -.2597(2) .68360(8) .0255(3) Uani d . 1 . . O C151 .32121(7) -.4413(3) .70400(12) .0270(4) Uani d . 1 . . C C16 .29745(6) -.1155(3) .54069(10) .0187(3) Uani d . 1 . . C H2A .1280 .9611 -.0874 .026 Uiso calc R 1 . . H H2B .1280 1.2252 -.0222 .026 Uiso calc R 1 . . H H4 .0007 .6227 .0803 .022 Uiso calc R 1 . . H H5A .0356 .0908 .2337 .024 Uiso d R 1 . . H H5B -.0121 .2377 .1673 .024 Uiso d R 1 . . H H7 .2024 .5225 .1828 .022 Uiso calc R 1 . . H H9 .2312 .3330 .3062 .023 Uiso calc R 1 . . H H10 .2040 -.0932 .4167 .023 Uiso calc R 1 . . H H12 .3214 .3582 .3921 .022 Uiso calc R 1 . . H H13A .4094 .4538 .3535 .036 Uiso calc R 1 . . H H13B .4568 .6602 .4071 .036 Uiso calc R 1 . . H H13C .3900 .7020 .4121 .036 Uiso calc R 1 . . H H14A .4655 -.2873 .6568 .038 Uiso calc R 1 . . H H14B .5181 -.0905 .6981 .038 Uiso calc R 1 . . H H14C .4962 -.1154 .5853 .038 Uiso calc R 1 . . H H15A .2877 -.3387 .7159 .041 Uiso calc R 1 . . H H15B .3370 -.5480 .7607 .041 Uiso calc R 1 . . H H15C .3093 -.5620 .6495 .041 Uiso calc R 1 . . H H16 .2689 -.2416 .5513 .022 Uiso calc R 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 O1 .0178(5) .0245(6) .0260(6) .0017(4) .0043(5) .0090(4) C2 .0208(8) .0234(8) .0200(8) .0017(6) .0028(6) .0049(6) O3 .0191(6) .0259(6) .0228(6) .0044(4) .0026(4) .0079(4) C3a .0196(8) .0185(7) .0150(7) .0039(6) .0009(6) -.0007(5) C4 .0136(7) .0203(7) .0188(8) .0026(5) -.0002(6) -.0022(6) C5 .0148(7) .0174(7) .0166(7) -.0004(5) .0023(6) -.0035(5) N5 .0147(6) .0198(6) .0258(7) -.0010(5) .0019(5) .0019(5) C6 .0165(7) .0142(7) .0168(7) .0018(5) .0018(6) -.0018(5) C7 .0129(7) .0218(7) .0195(8) .0019(6) .0012(6) -.0013(6) C7a .0164(7) .0175(7) .0180(8) -.0007(5) .0048(6) -.0005(5) C8 .0172(7) .0168(7) .0168(7) .0012(5) .0036(6) -.0029(5) O8 .0198(5) .0194(5) .0230(6) -.0021(4) .0021(4) .0026(4) C9 .0162(7) .0220(7) .0202(8) -.0009(6) .0028(6) .0022(6) C10 .0170(7) .0193(7) .0199(8) -.0003(6) .0026(6) -.0007(6) C11 .0163(7) .0209(7) .0164(8) .0031(6) .0026(6) -.0012(6) C12 .0180(7) .0190(7) .0163(8) .0028(6) .0016(6) .0004(6) C13 .0179(7) .0159(7) .0203(8) .0004(5) .0035(6) -.0027(6) O13 .0187(6) .0223(6) .0233(6) -.0044(4) -.0001(4) .0025(4) C131 .0238(8) .0217(8) .0272(9) -.0038(6) .0043(7) .0048(6) C14 .0159(7) .0203(7) .0176(8) .0019(6) -.0013(6) -.0034(6) O14 .0197(6) .0223(6) .0223(6) .0027(4) -.0059(4) -.0029(4) C141 .0187(8) .0256(8) .0284(9) .0033(6) -.0026(7) .0016(6) C15 .0217(8) .0188(7) .0167(8) .0040(6) .0027(6) .0009(6) O15 .0245(6) .0297(6) .0207(6) -.0004(5) -.0005(5) .0095(4) C151 .0289(9) .0262(8) .0267(9) .0020(7) .0070(7) .0085(6) C16 .0180(7) .0171(7) .0210(8) -.0001(5) .0036(6) .0003(6) 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 O1 C7a . 1.3887(17) no O1 C2 . 1.4301(19) no C2 O3 . 1.4436(18) no C2 H2A . .9900 no C2 H2B . .9900 no O3 C3a . 1.3677(17) no C3a C4 . 1.361(2) no C3a C7a . 1.394(2) no C4 C5 . 1.417(2) no C4 H4 . .9500 no C5 N5 . 1.3594(18) no C5 C6 . 1.426(2) no N5 H5A . .8801 no N5 H5B . .8800 no C6 C7 . 1.428(2) no C6 C8 . 1.470(2) no C7 C7a . 1.355(2) no C7 H7 . .9500 no C8 O8 . 1.2431(17) no C8 C9 . 1.488(2) no C9 C10 . 1.334(2) no C9 H9 . .9500 no C10 C11 . 1.463(2) no C10 H10 . .9500 no C11 C12 . 1.401(2) no C11 C16 . 1.401(2) no C12 C13 . 1.391(2) no C12 H12 . .9500 no C13 O13 . 1.3646(17) no C13 C14 . 1.403(2) no O13 C131 . 1.4352(18) no C131 H13A . .9800 no C131 H13B . .9800 no C131 H13C . .9800 no C14 O14 . 1.3732(18) no C14 C15 . 1.397(2) no O14 C141 . 1.4392(18) no C141 H14A . .9800 no C141 H14B . .9800 no C141 H14C . .9800 no C15 O15 . 1.3704(18) no C15 C16 . 1.389(2) no O15 C151 . 1.4262(19) no C151 H15A . .9800 no C151 H15B . .9800 no C151 H15C . .9800 no C16 H16 . .9500 no