#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012126.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_2012126 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 934 _journal_page_last 935 _publ_section_title ; Diethyl 4-(2,5-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, confomational change with solvent of crystallization. ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Caignan, Gregori A.' 'Holt, Elizabeth M.' _chemical_name_common ; 4-(2,5-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-bis(ethoxycarbo nyl) ; _chemical_formula_moiety 'C21 H27 N O6' _chemical_formula_sum 'C21 H27 N O6' _chemical_formula_weight 389.44 _symmetry_cell_setting monoclinic 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 7.640(2) _cell_length_b 8.606(6) _cell_length_c 30.307(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.25(3) _cell_angle_gamma 90.00 _cell_volume 1992.7(19) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.298 _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 .7998(3) .4352(3) .57065(9) .0495(7) Uani d . 1 . . N H1A .9082 .4690 .5642 .080 Uiso d R 1 . . H C2 .6599(4) .5303(4) .56147(10) .0449(8) Uani d . 1 . . C C2' .7116(4) .6712(4) .53518(12) .0613(10) Uani d . 1 . . C H2'A .6101 .7343 .5297 .080 Uiso d PR .50 . . H H2'B .7970 .7304 .5513 .080 Uiso d PR .50 . . H H2'C .7604 .6384 .5076 .080 Uiso d PR .50 . . H H2'D .8291 .6768 .5242 .080 Uiso d PR .50 . . H H2'E .6875 .7641 .5516 .080 Uiso d PR .50 . . H H2'F .6311 .6827 .5110 .080 Uiso d PR .50 . . H C3 .4981(3) .4906(3) .57586(9) .0408(7) Uani d . 1 . . C C3' .3368(4) .5711(4) .56398(10) .0429(7) Uani d . 1 . . C C3" .2034(4) .7967(4) .53365(12) .0569(9) Uani d . 1 . . C H3"A .1406 .7441 .5106 .080 Uiso d R 1 . . H H3"B .1275 .8080 .5586 .080 Uiso d R 1 . . H C3'" .2647(4) .9509(4) .51736(14) .0700(11) Uani d . 1 . . C H3'A .1657 1.0130 .5089 .080 Uiso d PR .50 . . H H3'B .3274 1.0019 .5408 .080 Uiso d PR .50 . . H H3'C .3406 .9377 .4925 .080 Uiso d PR .50 . . H H3'D .2424 1.0171 .5422 .080 Uiso d PR .50 . . H H3'E .3788 .9839 .5081 .080 Uiso d PR .50 . . H H3'F .1754 .9817 .4968 .080 Uiso d PR .50 . . H O3' .1905(3) .5198(3) .57044(8) .0623(7) Uani d . 1 . . O O3" .3586(2) .7113(3) .54570(7) .0554(6) Uani d . 1 . . O C4 .4742(3) .3551(3) .60774(10) .0411(7) Uani d . 1 . . C H4A .3722 .2988 .5983 .080 Uiso d R 1 . . H C5 .6275(4) .2438(3) .60497(10) .0415(7) Uani d . 1 . . C C5' .6062(4) .0841(4) .62133(11) .0527(8) Uani d . 1 . . C C5" .4117(5) -.1022(4) .65056(12) .0608(9) Uani d . 1 . . C H5"A .4378 -.1776 .6282 .080 Uiso d R 1 . . H H5"B .4863 -.1213 .6755 .080 Uiso d R 1 . . H C5'" .2281(5) -.1168(5) .66351(16) .0891(14) Uani d . 1 . . C H5'A .2052 -.2190 .6748 .080 Uiso d R 1 . . H H5'B .2036 -.0411 .6859 .080 Uiso d R 1 . . H H5'C .1549 -.0977 .6383 .080 Uiso d R 1 . . H O5' .7190(4) -.0126(3) .62408(13) .1030(11) Uani d . 1 . . O O5" .4417(3) .0531(2) .63355(7) .0543(6) Uani d . 1 . . O C6 .7843(4) .2897(4) .58914(10) .0456(8) Uani d . 1 . . C C6' .9504(4) .1968(4) .58776(12) .0588(9) Uani d . 1 . . C H6'A .9305 .0971 .6010 .080 Uiso d PR .50 . . H H6'B .9852 .1830 .5576 .080 Uiso d PR .50 . . H H6'C 1.0413 .2502 .6036 .080 Uiso d PR .50 . . H H6'D 1.0442 .2528 .5740 .080 Uiso d PR .50 . . H H6'E .9823 .1659 .6172 .080 Uiso d PR .50 . . H H6'F .9289 .1051 .5705 .084 Uiso d PR .50 . . H C7 .4386(4) .4118(3) .65474(10) .0414(7) Uani d . 1 . . C C8 .5580(4) .5035(4) .67781(11) .0500(8) Uani d . 1 . . C O8 .7116(3) .5372(3) .65643(8) .0639(7) Uani d . 1 . . O C13 .8308(5) .6460(4) .67450(15) .0781(12) Uani d . 1 . . C H13A .9304 .6551 .6555 .080 Uiso d R 1 . . H H13B .7746 .7453 .6772 .080 Uiso d R 1 . . H H13C .8684 .6113 .7031 .080 Uiso d R 1 . . H C9 .5191(5) .5547(4) .72034(12) .0626(10) Uani d . 1 . . C H9A .6021 .6178 .7361 .080 Uiso d R 1 . . H C10 .3634(5) .5128(4) .73969(12) .0637(10) Uani d . 1 . . C H10A .3359 .5492 .7688 .080 Uiso d R 1 . . H C11 .2442(4) .4219(4) .71754(11) .0545(8) Uani d . 1 . . C O11 .0911(3) .3888(3) .73968(8) .0730(7) Uani d . 1 . . O C14 -.0271(5) .2853(5) .71924(14) .0787(12) Uani d . 1 . . C H14A -.1274 .2731 .7379 .080 Uiso d R 1 . . H H14B -.0635 .3259 .6912 .080 Uiso d R 1 . . H H14C .0283 .1863 .7151 .080 Uiso d R 1 . . H C12 .2833(4) .3719(4) .67535(10) .0475(8) Uani d . 1 . . C H12A .2002 .3075 .6601 .080 Uiso d 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 N1 .0324(13) .0508(16) .0655(17) -.0018(12) -.0013(12) .0099(14) C2 .0357(16) .0477(18) .0512(18) -.0031(14) -.0045(13) .0087(15) C2' .0375(17) .065(2) .082(2) -.0040(16) .0059(16) .022(2) C3 .0343(15) .0424(17) .0457(17) -.0026(13) -.0033(13) .0042(14) C3' .0327(16) .0500(19) .0459(17) -.0044(15) -.0044(13) .0067(15) C3" .0369(17) .066(2) .067(2) .0077(16) -.0045(15) .0171(19) C3'" .054(2) .069(3) .087(3) .0096(19) -.0043(19) .024(2) O3' .0327(12) .0686(16) .0856(18) -.0049(11) -.0030(11) .0249(13) O3" .0364(11) .0566(14) .0733(15) .0027(10) -.0039(10) .0192(13) C4 .0324(15) .0442(17) .0467(17) -.0068(14) -.0028(13) .0033(14) C5 .0354(15) .0395(17) .0497(18) -.0022(14) -.0054(13) -.0016(14) C5' .0457(19) .0486(19) .064(2) -.0004(17) -.0059(16) .0053(18) C5" .070(2) .044(2) .069(2) -.0121(18) -.0072(18) .0118(18) C5'" .075(3) .075(3) .118(4) -.016(2) -.001(2) .033(3) O5' .0627(17) .0632(17) .183(3) .0126(15) .0167(18) .042(2) O5" .0492(13) .0436(13) .0700(15) -.0068(10) -.0014(11) .0094(11) C6 .0367(17) .0451(18) .0548(19) .0010(15) -.0098(14) -.0006(16) C6' .0404(17) .063(2) .072(2) .0031(16) -.0037(16) .0067(19) C7 .0389(16) .0397(17) .0457(17) -.0004(14) -.0071(13) .0046(15) C8 .0449(18) .0473(19) .058(2) .0025(16) -.0109(15) .0053(17) O8 .0511(14) .0702(16) .0701(16) -.0173(12) -.0155(12) -.0080(13) C13 .060(2) .059(2) .115(3) -.0140(19) -.033(2) -.003(2) C9 .072(2) .055(2) .060(2) .0074(19) -.0264(19) -.0087(19) C10 .080(3) .066(2) .0450(19) .017(2) -.0065(18) -.0029(18) C11 .061(2) .054(2) .0488(19) .0099(18) .0017(16) .0064(18) O11 .0746(17) .088(2) .0563(15) .0019(16) .0168(13) .0037(15) C14 .072(3) .080(3) .084(3) .000(2) .030(2) .011(2) C12 .0481(18) .0478(19) .0466(18) .0029(15) -.0037(14) .0039(16) 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 . 1.374(4) yes N1 C6 . 1.377(4) yes N1 H1A . .9000 no C2 C3 . 1.356(4) yes C2 C2' . 1.505(4) yes C2' H2'A . .9600 no C2' H2'B . .9600 no C2' H2'C . .9599 no C2' H2'D . .9601 no C2' H2'E . .9600 no C2' H2'F . .9600 no C3 C3' . 1.458(4) yes C3 C4 . 1.526(4) yes C3' O3' . 1.218(3) yes C3' O3" . 1.339(4) yes C3" O3" . 1.441(3) yes C3" C3'" . 1.492(5) yes C3" H3"A . .9599 no C3" H3"B . .9599 no C3'" H3'A . .9600 no C3'" H3'B . .9600 no C3'" H3'C . .9600 no C3'" H3'D . .9600 no C3'" H3'E . .9600 no C3'" H3'F . .9600 no C4 C5 . 1.515(4) yes C4 C7 . 1.531(4) yes C4 H4A . .9601 no C5 C6 . 1.352(4) yes C5 C5' . 1.470(5) yes C5' O5' . 1.201(4) yes C5' O5" . 1.339(4) yes C5" O5" . 1.451(4) yes C5" C5'" . 1.464(5) yes C5" H5"A . .9600 no C5" H5"B . .9599 no C5'" H5'A . .9600 no C5'" H5'B . .9600 no C5'" H5'C . .9601 no C6 C6' . 1.501(4) yes C6' H6'A . .9599 no C6' H6'B . .9599 no C6' H6'C . .9601 no C6' H6'D . .9600 no C6' H6'E . .9599 no C6' H6'F . .9599 no C7 C12 . 1.387(4) yes C7 C8 . 1.392(4) yes C8 O8 . 1.374(4) yes C8 C9 . 1.395(5) yes O8 C13 . 1.414(4) yes C13 H13A . .9600 no C13 H13B . .9600 no C13 H13C . .9601 no C9 C10 . 1.376(5) yes C9 H9A . .9600 no C10 C11 . 1.373(5) yes C10 H10A . .9599 no C11 O11 . 1.381(4) yes C11 C12 . 1.383(4) yes O11 C14 . 1.410(5) yes C14 H14A . .9600 no C14 H14B . .9599 no C14 H14C . .9600 no C12 H12A . .9600 no _cod_database_code 2012126