#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200143.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_2200143 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o245 _journal_page_last o246 _publ_section_title ; 3-Cyano-4-[2-(4-methoxyphenyl)ethenyl]-6-methyl-2H-1-benzopyran-2-one ; loop_ _publ_author_name 'Vijayalakshmi, L ' 'Parthasarathi, V ' 'Varu, Bharat' 'Shah, Anamik' _chemical_name_common '2-(3-cyano-6-methylcoumarin-4-yl)-1-(4-methoxyphenyl)ethene' _chemical_formula_moiety 'C20 H15 N O3' _chemical_formula_sum 'C20 H15 N O3' _chemical_formula_iupac 'C20 H15 N O3' _chemical_formula_weight 317.33 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 7.8683(12) _cell_length_b 7.913(2) _cell_length_c 26.0869(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1624.1(5) _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 O1 .5438(3) .1758(3) .12170(9) .0672(7) Uani d . 1 . . O O2 .3666(3) .0550(4) .17594(13) .0942(10) Uani d . 1 . . O C2 .5083(4) .1108(4) .16893(15) .0649(9) Uani d . 1 . . C C3 .6427(4) .1127(4) .20688(12) .0536(7) Uani d . 1 . . C C4 .8000(4) .1806(4) .19728(11) .0475(6) Uani d . 1 . . C C5 .9887(4) .3146(4) .13108(12) .0529(7) Uani d . 1 . . C H5 1.0766 .3215 .1548 .067(4) Uiso calc R 1 . . H C6 1.0157(5) .3723(4) .08248(12) .0604(8) Uani d . 1 . . C C7 .8824(5) .3648(5) .04749(13) .0697(10) Uani d . 1 . . C H7 .8988 .4041 .0143 .067(4) Uiso calc R 1 . . H C8 .7263(5) .3001(5) .06136(13) .0681(9) Uani d . 1 . . C H8 .6377 .2967 .0378 .067(4) Uiso calc R 1 . . H C9 .7032(4) .2410(4) .11011(13) .0557(8) Uani d . 1 . . C C10 .8323(4) .2450(4) .14645(11) .0482(7) Uani d . 1 . . C C11 .9320(3) .1890(4) .23647(11) .0499(7) Uani d . 1 . . C H11 1.0412 .1533 .2282 .067(4) Uiso calc R 1 . . H C12 .9023(4) .2455(4) .28332(11) .0496(7) Uani d . 1 . . C H12 .7910 .2776 .2904 .067(4) Uiso calc R 1 . . H C13 .9767(4) .3503(4) .36948(11) .0515(7) Uani d . 1 . . C H13 .8686 .3973 .3713 .067(4) Uiso calc R 1 . . H C14 1.0833(4) .3690(4) .41012(12) .0567(8) Uani d . 1 . . C H14 1.0475 .4263 .4393 .067(4) Uiso calc R 1 . . H C15 1.2475(4) .3010(4) .40758(11) .0530(7) Uani d . 1 . . C C16 1.2980(4) .2143(4) .36462(11) .0537(7) Uani d . 1 . . C H16 1.4065 .1679 .3631 .067(4) Uiso calc R 1 . . H C17 1.1884(4) .1956(4) .32378(11) .0518(7) Uani d . 1 . . C H17 1.2242 .1372 .2948 .067(4) Uiso calc R 1 . . H C18 1.0237(4) .2633(4) .32530(11) .0473(6) Uani d . 1 . . C O19 1.3445(3) .3271(4) .45007(8) .0732(7) Uani d . 1 . . O C20 1.5138(5) .2619(7) .44906(15) .0834(12) Uani d . 1 . . C H201 1.5107 .1434 .4413 .123(8) Uiso calc R 1 . . H H202 1.5660 .2786 .4819 .123(8) Uiso calc R 1 . . H H203 1.5783 .3200 .4233 .123(8) Uiso calc R 1 . . H C21 .5997(4) .0334(5) .25419(15) .0645(9) Uani d . 1 . . C N21 .5661(5) -.0349(5) .29175(15) .0883(10) Uani d . 1 . . N C22 1.1854(5) .4455(6) .06776(15) .0783(11) Uani d . 1 . . C H221 1.2285 .5125 .0955 .123(8) Uiso calc R 1 . . H H222 1.1724 .5151 .0379 .123(8) Uiso calc R 1 . . H H223 1.2635 .3555 .0605 .123(8) 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 .0383(11) .0745(14) .0888(16) -.0068(11) -.0153(10) -.0109(13) O2 .0425(13) .098(2) .142(2) -.0279(15) -.0157(15) .0056(19) C2 .0411(16) .0581(18) .096(2) -.0096(15) -.0065(17) -.0073(17) C3 .0366(14) .0476(15) .0765(19) -.0042(13) -.0016(14) -.0058(14) C4 .0348(13) .0418(13) .0658(16) -.0007(12) -.0022(12) -.0061(12) C5 .0412(14) .0519(15) .0654(16) -.0036(14) -.0017(14) -.0053(13) C6 .0595(19) .0605(17) .0611(17) -.0042(17) .0021(15) -.0052(15) C7 .080(2) .074(2) .0556(17) -.001(2) -.0048(17) -.0017(16) C8 .061(2) .076(2) .068(2) .0018(19) -.0197(16) -.0107(17) C9 .0421(15) .0526(16) .0723(18) -.0002(14) -.0083(14) -.0116(14) C10 .0380(14) .0471(14) .0595(15) .0001(13) -.0050(12) -.0111(12) C11 .0313(12) .0528(15) .0657(16) -.0014(12) -.0017(12) .0004(14) C12 .0361(13) .0492(14) .0634(16) .0004(13) .0001(12) .0022(12) C13 .0431(14) .0548(15) .0566(15) .0070(13) .0054(13) .0035(13) C14 .0567(18) .0570(17) .0563(15) .0134(16) .0064(15) -.0019(14) C15 .0520(16) .0559(16) .0510(14) .0032(15) -.0057(13) .0057(13) C16 .0413(14) .0578(16) .0618(17) .0082(14) .0003(13) .0047(13) C17 .0413(14) .0567(16) .0576(15) .0069(14) .0025(13) -.0060(13) C18 .0383(13) .0454(13) .0581(15) .0005(12) .0014(12) .0040(12) O19 .0648(15) .0912(17) .0638(13) .0191(15) -.0148(11) -.0054(12) C20 .058(2) .107(3) .085(2) .013(2) -.0243(19) .000(2) C21 .0432(16) .0580(17) .092(2) -.0076(16) .0087(17) -.0055(18) N21 .073(2) .081(2) .111(2) -.018(2) .025(2) .009(2) C22 .067(2) .094(3) .074(2) -.018(2) .0129(19) .002(2) 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 C2 . 1.364(4) ? O1 C9 . 1.389(4) ? O2 C2 . 1.213(4) ? C2 C3 . 1.449(5) ? C3 C4 . 1.372(4) ? C3 C21 . 1.426(5) ? C4 C10 . 1.443(4) ? C4 C11 . 1.459(4) ? C5 C6 . 1.364(4) ? C5 C10 . 1.407(4) ? C5 H5 . .9300 ? C6 C7 . 1.392(5) ? C6 C22 . 1.505(5) ? C7 C8 . 1.379(6) ? C7 H7 . .9300 ? C8 C9 . 1.367(5) ? C8 H8 . .9300 ? C9 C10 . 1.390(4) ? C11 C12 . 1.322(4) ? C11 H11 . .9300 ? C12 C18 . 1.460(4) ? C12 H12 . .9300 ? C13 C14 . 1.360(4) ? C13 C18 . 1.392(4) ? C13 H13 . .9300 ? C14 C15 . 1.401(4) ? C14 H14 . .9300 ? C15 O19 . 1.362(4) ? C15 C16 . 1.373(4) ? C16 C17 . 1.378(4) ? C16 H16 . .9300 ? C17 C18 . 1.403(4) ? C17 H17 . .9300 ? O19 C20 . 1.428(5) ? C20 H201 . .9600 ? C20 H202 . .9600 ? C20 H203 . .9600 ? C21 N21 . 1.150(5) ? C22 H221 . .9600 ? C22 H222 . .9600 ? C22 H223 . .9600 ? _cod_database_code 2200143