#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/12/2011229.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_2011229 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1007 _journal_page_last 1008 _publ_section_title ; Dimethyl (1-methyl-5-benzimidazolyl)aminomethylenepropanedioate monohydrate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Kettmann, Viktor' 'Lokaj, Jan' 'Kratky, Christoph' 'Milata, Viktor' 'Hodul, Pavol' _chemical_formula_moiety 'C14 H15 N3 O4 . H2 O' _chemical_formula_sum 'C14 H17 N3 O5' _[local]_cod_chemical_formula_sum_orig 'C14 H17 N3 O5 ' _chemical_formula_weight 307.31 _chemical_melting_point 452 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.012(8) _cell_length_b 8.929(3) _cell_length_c 16.473(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.34(4) _cell_angle_gamma 90.00 _cell_volume 2939(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_meas 1.390(10) _diffrn_ambient_temperature 293(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 1.04685(12) .4960(3) .41310(14) .0471(7) Uani d . 1 . . N C1 1.08518(17) .6237(4) .4428(2) .0640(10) Uani d . 1 . . C H1A 1.1281 .5908 .4651 .096 Uiso calc R 1 . . H H1B 1.0617 .6733 .4843 .096 Uiso calc R 1 . . H H1C 1.0912 .6920 .3988 .096 Uiso calc R 1 . . H C2 1.06123(16) .3508(4) .4241(2) .0551(9) Uani d . 1 . . C H2 1.0989 .3175 .4546 .066 Uiso calc R 1 . . H N3 1.01764(14) .2597(3) .38799(17) .0638(9) Uani d . 1 . . N C4 .91261(16) .3202(4) .30283(19) .0550(9) Uani d . 1 . . C H4 .8993 .2217 .2934 .066 Uiso calc R 1 . . H C5 .87588(14) .4386(4) .27075(17) .0465(8) Uani d . 1 . . C C6 .89457(15) .5853(4) .2865(2) .0537(9) Uani d . 1 . . C H6 .8683 .6624 .2640 .064 Uiso calc R 1 . . H C7 .95034(16) .6198(4) .33418(19) .0529(9) Uani d . 1 . . C H7 .9623 .7187 .3455 .063 Uiso calc R 1 . . H C8 .98815(14) .5021(4) .36482(17) .0434(7) Uani d . 1 . . C C9 .97071(15) .3543(4) .35013(18) .0485(8) Uani d . 1 . . C N10 .81712(12) .4164(3) .21981(15) .0544(7) Uani d . 1 . . N H10 .7911 .4924 .2123 .065 Uiso calc R 1 . . H C11 .79843(15) .2928(4) .18316(18) .0473(8) Uani d . 1 . . C H11 .8253 .2092 .1935 .057 Uiso calc R 1 . . H C12 .74299(14) .2731(3) .13066(17) .0434(8) Uani d . 1 . . C C13 .69904(16) .3985(4) .1133(2) .0532(9) Uani d . 1 . . C O14 .70709(13) .5209(3) .14387(18) .0876(9) Uani d . 1 . . O O15 .64808(11) .3712(2) .05957(14) .0612(7) Uani d . 1 . . O C16 .60151(18) .4913(4) .0436(3) .0810(12) Uani d . 1 . . C H16A .5775 .5103 .0914 .121 Uiso calc R 1 . . H H16B .5705 .4640 -.0005 .121 Uiso calc R 1 . . H H16C .6254 .5799 .0295 .121 Uiso calc R 1 . . H C17 .73233(15) .1281(4) .09241(19) .0482(8) Uani d . 1 . . C O18 .69557(11) .0978(3) .03484(14) .0623(7) Uani d . 1 . . O O19 .77068(11) .0210(3) .13010(14) .0638(7) Uani d . 1 . . O C20 .7627(2) -.1268(4) .0987(3) .0821(13) Uani d . 1 . . C H20A .7166 -.1563 .1002 .123 Uiso calc R 1 . . H H20B .7902 -.1946 .1312 .123 Uiso calc R 1 . . H H20C .7758 -.1292 .0436 .123 Uiso calc R 1 . . H OW 1.0466(2) -.0336(4) .3176(3) .1610(17) Uani d . 1 . . O H1OW 1.0429 .0541 .3357 .190 Uiso d . 1 . . H H2OW 1.0854 -.0378 .2962 .190 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 .0422(15) .0535(18) .0444(14) -.0089(13) -.0087(12) .0000(13) C1 .059(2) .063(2) .068(2) -.0182(18) -.0154(19) -.0061(19) C2 .0482(19) .061(2) .054(2) -.0051(18) -.0191(16) .0071(17) N3 .0627(18) .0542(18) .0706(19) -.0080(15) -.0280(16) .0092(15) C4 .058(2) .048(2) .057(2) -.0123(17) -.0147(18) -.0008(16) C5 .0385(17) .057(2) .0426(18) -.0059(16) -.0082(14) -.0013(16) C6 .0441(18) .054(2) .061(2) .0064(17) -.0067(16) -.0097(17) C7 .0497(19) .050(2) .058(2) -.0026(16) -.0051(17) -.0127(17) C8 .0379(16) .054(2) .0381(16) -.0034(15) -.0035(14) -.0055(15) C9 .0462(18) .051(2) .0470(18) -.0044(16) -.0085(15) .0036(16) N10 .0457(15) .0565(18) .0595(17) .0007(14) -.0099(13) -.0069(15) C11 .0463(18) .050(2) .0449(17) -.0009(16) -.0019(15) -.0014(16) C12 .0371(17) .0465(19) .0453(18) -.0010(14) -.0092(14) .0024(15) C13 .0497(19) .053(2) .055(2) -.0030(17) -.0124(17) -.0012(18) O14 .0856(19) .0540(17) .117(2) .0122(14) -.0488(17) -.0221(16) O15 .0509(13) .0552(15) .0740(15) .0101(11) -.0257(12) -.0041(12) C16 .067(2) .069(3) .102(3) .020(2) -.034(2) .000(2) C17 .0392(17) .058(2) .0467(19) .0022(16) -.0069(16) -.0004(16) O18 .0586(14) .0631(15) .0622(14) .0068(12) -.0235(12) -.0135(12) O19 .0643(15) .0536(15) .0707(15) .0104(12) -.0217(12) -.0029(13) C20 .085(3) .054(3) .105(3) .017(2) -.014(2) -.018(2) OW .197(4) .071(2) .213(4) .017(3) -.002(4) .002(3) 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 C2 . 1.338(4) yes N1 C8 . 1.381(4) yes N1 C1 . 1.444(4) ? C2 N3 . 1.310(4) yes N3 C9 . 1.384(4) yes C4 C5 . 1.375(4) ? C4 C9 . 1.395(4) ? C5 C6 . 1.383(4) ? C5 N10 . 1.418(4) yes C6 C7 . 1.362(4) ? C7 C8 . 1.374(4) ? C8 C9 . 1.383(4) yes N10 C11 . 1.302(4) yes C11 C12 . 1.378(4) yes C12 C13 . 1.442(4) yes C12 C17 . 1.450(4) yes C13 O14 . 1.210(4) yes C13 O15 . 1.333(4) ? O15 C16 . 1.435(4) ? C17 O18 . 1.197(3) yes C17 O19 . 1.354(4) ? O19 C20 . 1.423(4) ? _cod_database_code 2011229