#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012439.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_2012439 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o48 _journal_page_last o50 _publ_section_title ; A 1:1 adduct of hexamethylenetetramine and 4-hydroxy-3-methoxybenzaldehyde ; loop_ _publ_author_name 'Usman, Anwar' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Poh, Bo-Long' 'Karalai, Chatchanok' _chemical_formula_moiety 'C6 H12 N4, C8 H8 O3' _chemical_formula_sum 'C14 H20 N4 O3' _chemical_formula_iupac 'C6 H12 N4, C8 H8 O3' _chemical_formula_weight 292.34 _chemical_melting_point 352 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P c a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 27.1214(3) _cell_length_b 7.13270(10) _cell_length_c 7.47760(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1446.53(3) _cell_formula_units_Z 4 _cell_measurement_temperature 183(2) _exptl_crystal_density_diffrn 1.342 _diffrn_ambient_temperature 183(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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .47535(8) .3756(3) .6221(3) .0304(5) Uani d . 1 . . N N2 .40811(8) .3651(3) .8404(4) .0303(5) Uani d . 1 . . N N3 .47249(7) .1258(3) .8451(4) .0313(5) Uani d . 1 . . N N4 .41215(7) .1310(3) .6020(3) .0245(5) Uani d . 1 . . N C1 .50360(9) .2521(4) .7393(5) .0338(6) Uani d . 1 . . C H1A .5233 .3280 .8198 .041 Uiso calc R 1 . . H H1B .5260 .1778 .6672 .041 Uiso calc R 1 . . H C2 .44119(11) .4846(3) .7354(4) .0343(6) Uani d . 1 . . C H2A .4602 .5629 .8160 .041 Uiso calc R 1 . . H H2B .4216 .5664 .6599 .041 Uiso calc R 1 . . H C3 .44570(10) .2580(4) .5021(4) .0299(6) Uani d . 1 . . C H3A .4675 .1837 .4277 .036 Uiso calc R 1 . . H H3B .4263 .3379 .4242 .036 Uiso calc R 1 . . H C4 .37993(8) .2472(4) .7168(4) .0294(6) Uani d . 1 . . C H4A .3595 .3265 .6417 .035 Uiso calc R 1 . . H H4B .3582 .1660 .7849 .035 Uiso calc R 1 . . H C5 .44293(10) .0138(3) .7209(4) .0300(6) Uani d . 1 . . C H5A .4218 -.0697 .7887 .036 Uiso calc R 1 . . H H5B .4647 -.0628 .6485 .036 Uiso calc R 1 . . H C6 .43873(10) .2436(4) .9518(4) .0332(7) Uani d . 1 . . C H6A .4176 .1633 1.0231 .040 Uiso calc R 1 . . H H6B .4579 .3204 1.0332 .040 Uiso calc R 1 . . H O2 .24422(11) -.7869(3) .4360(4) .0626(8) Uani d . 1 . . O O3 .32498(6) -.1490(3) .6078(3) .0324(5) Uani d . 1 . . O O1 .38307(7) -.0747(3) .3227(3) .0375(5) Uani d . 1 . . O C7 .35748(8) -.2367(3) .3297(4) .0269(6) Uani d . 1 . . C C8 .36169(9) -.3623(4) .1876(4) .0336(7) Uani d . 1 . . C H8 .3820 -.3339 .0911 .040 Uiso calc R 1 . . H C9 .33566(9) -.5292(4) .1902(4) .0331(6) Uani d . 1 . . C H9 .3394 -.6140 .0966 .040 Uiso calc R 1 . . H C10 .30433(8) -.5712(4) .3297(4) .0277(6) Uani d . 1 . . C C11 .29899(8) -.4437(4) .4721(4) .0247(5) Uani d . 1 . . C H11 .2774 -.4701 .5653 .030 Uiso calc R 1 . . H C12 .32581(8) -.2799(3) .4733(4) .0237(5) Uani d . 1 . . C C13 .27700(11) -.7489(4) .3307(5) .0372(7) Uani d . 1 . . C C14 .29172(11) -.1858(5) .7514(4) .0434(8) Uani d . 1 . . C H14A .2915 -.0812 .8321 .065 Uiso calc R 1 . . H H14B .3021 -.2964 .8141 .065 Uiso calc R 1 . . H H14C .2591 -.2046 .7046 .065 Uiso calc R 1 . . H H13 .2876(10) -.843(4) .230(4) .033(8) Uiso d . 1 . . H H1 .3848(16) -.004(6) .439(8) .092(15) 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 N1 .0330(11) .0260(12) .0321(12) -.0085(9) .0009(11) .0014(10) N2 .0335(11) .0262(11) .0311(12) .0049(9) .0017(11) -.0092(10) N3 .0310(11) .0280(12) .0349(13) .0033(9) -.0046(11) .0055(11) N4 .0268(10) .0200(10) .0265(12) -.0038(8) .0031(10) -.0026(9) C1 .0221(12) .0379(14) .0413(16) -.0022(11) -.0032(13) .0014(12) C2 .0471(16) .0173(12) .0385(16) -.0017(12) -.0063(13) -.0032(13) C3 .0391(15) .0281(14) .0225(13) -.0055(11) .0022(12) .0013(11) C4 .0243(12) .0301(13) .0339(15) .0032(11) -.0013(13) -.0058(11) C5 .0325(13) .0188(12) .0387(17) .0023(11) .0028(12) .0033(13) C6 .0397(15) .0363(16) .0236(14) -.0048(12) -.0014(12) -.0004(12) O2 .0854(18) .0466(13) .0557(16) -.0291(13) .0236(15) -.0217(13) O3 .0345(10) .0301(10) .0325(11) -.0067(8) .0142(9) -.0122(8) O1 .0379(10) .0424(11) .0321(12) -.0170(9) .0072(10) -.0108(10) C7 .0188(11) .0340(14) .0278(14) -.0027(10) -.0020(11) -.0072(12) C8 .0267(12) .0467(17) .0274(15) -.0059(12) .0047(12) -.0130(13) C9 .0279(13) .0402(15) .0311(15) .0010(12) -.0017(13) -.0148(13) C10 .0235(11) .0277(13) .0318(14) .0034(9) -.0054(12) -.0094(12) C11 .0197(11) .0268(13) .0277(14) .0024(9) -.0008(11) -.0040(11) C12 .0198(11) .0256(12) .0258(14) .0043(9) -.0018(10) -.0086(11) C13 .0428(16) .0333(15) .0356(17) -.0032(12) -.0021(15) -.0100(14) C14 .0520(18) .0375(16) .0406(18) -.0097(14) .0250(15) -.0179(14) 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 N1 C1 . 1.460(4) ? N1 C3 . 1.468(3) ? N1 C2 . 1.477(4) ? N2 C6 . 1.461(4) ? N2 C4 . 1.465(3) ? N2 C2 . 1.465(4) ? N3 C5 . 1.464(4) ? N3 C1 . 1.466(4) ? N3 C6 . 1.477(4) ? N4 C5 . 1.479(3) ? N4 C4 . 1.479(3) ? N4 C3 . 1.486(3) ? C1 H1A . .9700 ? C1 H1B . .9700 ? C2 H2A . .9700 ? C2 H2B . .9700 ? C3 H3A . .9700 ? C3 H3B . .9700 ? C4 H4A . .9700 ? C4 H4B . .9700 ? C5 H5A . .9700 ? C5 H5B . .9700 ? C6 H6A . .9700 ? C6 H6B . .9700 ? O1 C7 . 1.349(3) yes O2 C13 . 1.218(4) yes O3 C12 . 1.372(3) yes O3 C14 . 1.426(3) yes O1 H1 . 1.00(5) ? C7 C8 . 1.395(4) ? C7 C12 . 1.409(4) ? C8 C9 . 1.384(4) ? C8 H8 . .9300 ? C9 C10 . 1.379(4) ? C9 H9 . .9300 ? C10 C11 . 1.408(4) ? C10 C13 . 1.468(4) ? C11 C12 . 1.376(3) ? C11 H11 . .9300 ? C13 H13 . 1.05(3) ? C14 H14A . .9600 ? C14 H14B . .9600 ? C14 H14C . .9600 ? _cod_database_code 2012439