#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000598.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000598 loop_ _publ_author_name 'Kokila, M. K.' 'Nirmala, K. A.' Puttaraja 'Kulkarni, M. V.' 'Shivaprakash, N. C.' _publ_section_title ; Structure of ethyl 2-(2-amino-3-ethoxycarbonyl-4H-chromen-4-yl)-2-cyanoacetate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1619 _journal_page_last 1622 _journal_paper_doi 10.1107/S0108270192000209 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C17 H18 N2 O5' _chemical_formula_weight 330.35 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 93.6450(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.335(2) _cell_length_b 8.5160(10) _cell_length_c 9.2730(10) _cell_volume 1681.4(3) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.77 _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_meas 1.330 _exptl_crystal_F_000 696 _cod_data_source_file cr0357.cif _cod_data_source_block cr0357a _cod_original_cell_volume 1681.44 _cod_database_code 2000598 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 .97890(10) .1775(2) .9498(2) .0496(2) C2 .96820(10) .1482(2) .8054(2) .0444(2) C3 .91570(10) .2038(2) .7292(2) .0420(2) C4 .86560(10) .2892(2) .8062(2) .0410(2) C5 .87050(10) .5040(3) 1.0003(3) .0534(2) C6 .89820(10) .5684(3) 1.1244(3) .0621(2) C7 .95030(10) .4977(3) 1.1932(3) .0621(2) C8 .97600(10) .3654(3) 1.1342(2) .0539(2) C9 .94860(10) .3051(2) 1.0085(2) .0439(2) C10 .89460(10) .3676(2) .9403(2) .0425(2) N11 1.01450(10) .0628(3) .7577(3) .0576(2) C12 .90740(10) .1723(3) .5772(2) .0476(2) O13 .94410(10) .1039(2) .5035(2) .0707(2) O14 .85200(10) .2271(2) .5195(2) .0552(2) C15 .83920(10) .2027(4) .3657(3) .0659(2) C16 .7779(2) .2718(10) .3257(5) .1217(2) C17 .81120(10) .1750(2) .8415(2) .0432(2) C18 .75120(10) .2592(3) .8760(3) .0537(2) O19 .73970(10) .3906(3) .8417(3) .1054(2) O20 .71450(10) .1724(2) .9503(3) .0927(2) C21 .6560(2) .2426(7) 1.0000(6) .1136(2) C22 .6050(2) .1774(11) .9208(9) .1762(2) C23 .83220(10) .0627(2) .9540(3) .0487(2) N24 .85210(10) -.0196(3) 1.0423(3) .0723(2) H4 .8450(10) .370(3) .742(3) ? H5 .8330(10) .546(3) .951(3) ? H6 .8800(10) .666(3) 1.162(3) ? H7 .9720(10) .553(3) 1.270(3) ? H8 1.0180(10) .320(3) 1.169(3) ? H11A 1.0460(10) .047(3) .820(3) ? H11B 1.009(2) .021(4) .664(4) ? H15A .870(2) .264(4) .311(4) ? H15B .833(2) .096(6) .341(5) ? H16A .755(2) .170(5) .368(5) ? H16B .769(2) .260(4) .232(4) ? H16C .756(2) .329(6) .358(6) ? H17 .8010(10) .114(3) .757(3) ? H21A .659(3) .380(8) .981(7) ? H21B .628(4) .145(9) 1.052(8) ? H22A .564(2) .223(4) .958(4) ? H22B .593(2) .061(5) .925(5) ? H22C .611(2) .225(2) .822(5) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C2 1.367(3) C2 C3 1.369(3) C3 C4 1.510(3) C5 C6 1.374(4) C6 C7 1.383(4) C7 C8 1.381(4) C9 C10 1.385(3) C9 O1 1.392(3) C4 C10 1.509(3) C5 C10 1.400(3) C2 N11 1.327(3) C3 C12 1.435(3) C12 O13 1.220(3) C12 O14 1.350(3) O14 C15 1.449(3) C15 C16 1.459(6) C4 C17 1.565(3) C17 C18 1.518(3) C18 O19 1.184(3) C18 O20 1.305(3) O20 C21 1.484(5) C21 C22 1.389(8) C17 C23 1.465(3) C23 N24 1.139(3)