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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/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)
