#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011415.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_2011415 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1228 _journal_page_last 1231 _publ_section_title ; Three methoxy-substituted diethyl 4-phenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate compounds ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Sara K. Metcalf' 'Elizabeth M. Holt' _chemical_formula_moiety 'C21 H27 N1 O6' _chemical_formula_sum 'C21 H27 N1 O6' _chemical_formula_weight 389.4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.462(6) _cell_length_b 7.637(6) _cell_length_c 33.44(2) _cell_angle_alpha 90.0 _cell_angle_beta 94.48(2) _cell_angle_gamma 90.0 _cell_volume 2154(3) _cell_formula_units_Z 4 _cell_measurement_temperature 301 _exptl_crystal_density_diffrn 1.198 _diffrn_ambient_temperature 298 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 .6103(3) .2254(4) .07405(8) .0558(7) Uani d . 1 . . N H1A .5727 .1152 .0723 .080 Uiso d R 1 . . H C2 .7702(4) .2517(4) .08874(9) .0510(8) Uani d . 1 . . C C2' .8669(5) .0829(5) .08919(13) .0689(10) Uani d . 1 . . C H2'F .8045 -.0190 .0821 .080 Uiso d PR .50 . . H H2'A .9740 .1071 .0993 .080 Uiso d PR .50 . . H H2'B .8213 -.0014 .1062 .080 Uiso d PR .50 . . H H2'C .8664 .0367 .0625 .080 Uiso d PR .50 . . H H2'D .9243 .0790 .1151 .080 Uiso d PR .50 . . H H2'E .9592 .0986 .0746 .080 Uiso d PR .50 . . H C3 .8186(3) .4162(4) .09975(9) .0448(7) Uani d . 1 . . C C3' .9890(4) .4505(5) .11289(9) .0567(9) Uani d . 1 . . C C3" 1.1745(4) .6578(8) .14204(14) .108(2) Uani d D 1 . . C H3"A 1.2238 .5524 .1525 .080 Uiso d R 1 . . H H3"E 1.2347 .6980 .1207 .080 Uiso d R 1 . . H C3"' 1.1800(7) .7878(11) .1700(3) .239(6) Uani d D 1 . . C H3"B 1.2891 .8071 .1791 .080 Uiso d R 1 . . H H3"C 1.1308 .8977 .1627 .080 Uiso d R 1 . . H H3"D 1.1260 .7350 .1912 .080 Uiso d R 1 . . H O3' 1.0976(3) .3428(4) .11432(9) .0835(9) Uani d . 1 . . O O3" 1.0135(3) .6201(4) .12421(8) .0731(8) Uani d . 1 . . O C4 .6966(3) .5655(4) .10266(8) .0436(7) Uani d . 1 . . C H4A .7451 .6729 .0951 .080 Uiso d R 1 . . H C5 .5497(3) .5313(4) .07315(9) .0446(7) Uani d . 1 . . C C5' .4599(4) .6917(4) .05979(9) .0467(7) Uani d . 1 . . C C5" .2149(4) .8117(5) .02954(11) .0628(9) Uani d . 1 . . C H5"A .2063 .8897 .0518 .080 Uiso d R 1 . . H H5"B .2614 .8738 .0084 .080 Uiso d R 1 . . H C5"' .0522(4) .7417(5) .01464(12) .0713(11) Uani d . 1 . . C H5"C -.0172 .8361 .0060 .080 Uiso d R 1 . . H H5"D .0637 .6634 -.0074 .080 Uiso d R 1 . . H H5"E .0084 .6794 .0361 .080 Uiso d R 1 . . H O5' .5107(3) .8432(3) .06461(8) .0682(7) Uani d . 1 . . O O5" .3126(3) .6609(3) .04196(7) .0605(6) Uani d . 1 . . O C6 .5079(4) .3635(4) .06207(9) .0468(7) Uani d . 1 . . C C6' .3592(4) .2999(5) .03765(11) .0611(9) Uani d . 1 . . C H6'A .2931 .3984 .0300 .080 Uiso d PR .50 . . H H6'B .3883 .2405 .0140 .080 Uiso d PR .50 . . H H6'C .3023 .2209 .0536 .080 Uiso d PR .50 . . H H6'D .3398 .3663 .0134 .080 Uiso d PR .50 . . H H6'E .2659 .3280 .0509 .080 Uiso d PR .50 . . H H6'F .3685 .1784 .0309 .080 Uiso d PR .50 . . H C7 .6495(3) .5859(4) .14644(9) .0436(7) Uani d . 1 . . C C8 .5545(3) .4566(4) .16350(9) .0473(7) Uani d . 1 . . C H8A .5180 .3577 .1476 .080 Uiso d R 1 . . H C9 .5152(3) .4696(5) .20347(9) .0503(8) Uani d . 1 . . C C10 .5710(4) .6134(5) .22743(9) .0554(9) Uani d . 1 . . C C11 .6652(4) .7413(5) .21087(10) .0620(9) Uani d . 1 . . C H11A .7033 .8394 .2268 .080 Uiso d R 1 . . H C12 .7035(4) .7264(5) .17055(10) .0567(8) Uani d . 1 . . C H12A .7696 .8136 .1596 .080 Uiso d R 1 . . H C13 .3753(5) .1913(6) .20142(14) .0810(12) Uani d . 1 . . C H13A .3119 .1205 .2177 .080 Uiso d R 1 . . H H13B .3153 .2195 .1767 .080 Uiso d R 1 . . H H13C .4690 .1279 .1958 .080 Uiso d R 1 . . H C14 .5691(6) .7598(8) .29088(13) .114(2) Uani d . 1 . . C H14A .5299 .7453 .3169 .080 Uiso d R 1 . . H H14B .6824 .7712 .2937 .080 Uiso d R 1 . . H H14C .5235 .8632 .2784 .080 Uiso d R 1 . . H O9 .4218(3) .3501(4) .22243(7) .0746(8) Uani d . 1 . . O O10 .5241(3) .6147(4) .26638(7) .0760(8) Uani d . 1 . . O 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 .0567(16) .0424(16) .0678(17) .0027(13) .0027(13) -.0002(13) C2 .0503(17) .050(2) .0535(17) .0126(15) .0094(14) .0079(15) C2' .069(2) .057(2) .081(2) .0191(19) .0084(18) .006(2) C3 .0419(15) .0491(19) .0441(14) .0074(14) .0080(12) .0074(14) C3' .0480(17) .076(3) .0469(16) .0102(18) .0115(13) .0082(18) C3" .043(2) .188(6) .092(3) -.015(3) -.0001(19) -.038(4) C3"' .070(4) .252(10) .379(14) .041(5) -.077(6) -.206(11) O3' .0478(13) .093(2) .111(2) .0220(15) .0142(13) .0177(18) O3" .0397(12) .094(2) .0850(17) .0029(13) -.0020(11) -.0219(16) C4 .0409(14) .0420(17) .0478(15) .0012(13) .0024(12) .0044(13) C5 .0478(16) .0415(17) .0443(15) .0040(14) .0031(12) .0004(13) C5' .0497(17) .0454(19) .0445(15) .0048(15) -.0010(12) -.0043(14) C5" .065(2) .049(2) .071(2) .0102(17) -.0141(17) -.0015(17) C5"' .062(2) .070(3) .079(2) .010(2) -.0146(18) .003(2) O5' .0634(15) .0439(14) .0935(18) .0039(12) -.0177(13) -.0035(13) O5" .0581(13) .0453(13) .0743(15) .0073(11) -.0191(11) -.0016(11) C6 .0510(17) .0418(18) .0475(15) .0061(15) .0040(13) -.0007(14) C6' .061(2) .051(2) .069(2) .0010(17) -.0072(16) -.0123(18) C7 .0368(14) .0463(17) .0473(15) .0049(13) .0009(11) -.0010(14) C8 .0426(15) .0483(18) .0502(16) .0022(14) -.0018(12) -.0041(14) C9 .0406(15) .058(2) .0520(17) -.0004(15) .0026(13) -.0012(16) C10 .0451(16) .076(2) .0452(16) .0031(17) .0026(13) -.0092(17) C11 .0542(18) .069(2) .063(2) -.0147(18) .0070(15) -.0220(18) C12 .0539(18) .058(2) .0589(18) -.0091(17) .0085(14) -.0098(17) C13 .082(3) .067(3) .096(3) -.019(2) .017(2) .004(2) C14 .130(4) .150(5) .067(3) -.050(4) .033(3) -.045(3) O9 .0832(17) .0770(19) .0660(15) -.0265(15) .0221(13) -.0032(14) O10 .0784(17) .098(2) .0529(13) -.0142(16) .0153(12) -.0173(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 C6 . 1.403(4) ? N1 C2 . 1.417(4) ? N1 H1A . .9000 ? C2 C3 . 1.364(5) ? C2 C2' . 1.526(5) ? C2' H2'F . .9600 ? C2' H2'A . .9600 ? C2' H2'B . .9600 ? C2' H2'C . .9601 ? C2' H2'D . .9599 ? C2' H2'E . .9599 ? C3 C3' . 1.496(4) ? C3 C4 . 1.546(4) ? C3' O3' . 1.232(4) ? C3' O3" . 1.361(5) ? C3" C3"' . 1.3623(12) ? C3" O3" . 1.472(4) ? C3" H3"A . .9601 ? C3" H3"E . .9599 ? C3"' H3"B . .9600 ? C3"' H3"C . .9600 ? C3"' H3"D . .9601 ? C4 C5 . 1.547(4) ? C4 C7 . 1.555(4) ? C4 H4A . .9600 ? C5 C6 . 1.373(4) ? C5 C5' . 1.492(4) ? C5' O5' . 1.240(4) ? C5' O5" . 1.359(4) ? C5" O5" . 1.458(4) ? C5" C5"' . 1.524(5) ? C5" H5"A . .9601 ? C5" H5"B . .9600 ? C5"' H5"C . .9600 ? C5"' H5"D . .9599 ? C5"' H5"E . .9600 ? C6 C6' . 1.524(4) ? C6' H6'A . .9600 ? C6' H6'B . .9601 ? C6' H6'C . .9600 ? C6' H6'D . .9601 ? C6' H6'E . .9599 ? C6' H6'F . .9600 ? C7 C12 . 1.397(4) ? C7 C8 . 1.421(4) ? C8 C9 . 1.405(4) ? C8 H8A . .9600 ? C9 O9 . 1.393(4) ? C9 C10 . 1.418(5) ? C10 O10 . 1.392(4) ? C10 C11 . 1.402(5) ? C11 C12 . 1.416(5) ? C11 H11A . .9600 ? C12 H12A . .9600 ? C13 O9 . 1.441(5) ? C13 H13A . .9600 ? C13 H13B . .9599 ? C13 H13C . .9600 ? C14 O10 . 1.413(5) ? C14 H14A . .9600 ? C14 H14B . .9600 ? C14 H14C . .9600 ?