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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/2/00/18/2001898.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_2001898
loop_
_publ_author_name
'Feneau-Dupont, J.'
'Declercq, J.-P.'
'Labille, M. C.'
'Janousek, Z.'
'Viehe, H. G.'
_publ_section_title
;
 3-Cyano-3-dimethylamino-4-ethoxy-1-phenyl-2-azetidinone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              567
_journal_page_last               569
_journal_paper_doi               10.1107/S0108270192008448
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H17 N3 O2'
_chemical_formula_weight         259.3
_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                 91.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.105(2)
_cell_length_b                   21.184(5)
_cell_length_c                   11.356(7)
_cell_volume                     1468.4(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.663
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_F_000             552
_cod_data_source_file            ha1014.cif
_cod_data_source_block           ha1014_structure_1_of_1
_cod_database_code               2001898
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
N1 -.0825(3) .94130(10) .7122(2) .0680(10)
C2 -.2367(4) .89590(10) .7023(2) .0730(10)
C3 -.0897(4) .84740(10) .7676(2) .0710(10)
C4 .0743(4) .90340(10) .7790(2) .0680(10)
C5 -.1782(5) .82620(10) .8818(2) .0900(10)
N6 -.2488(5) .8075(2) .9657(3) .1300(10)
N7 -.0175(4) .79610(10) .6941(2) .0800(10)
C8 -.1966(6) .7548(2) .6548(3) .1150(10)
C9 .1641(6) .76140(10) .7483(3) .1060(10)
O10 .1046(3) .92830(10) .89100(10) .0830(10)
C11 .2983(6) .9063(2) .9490(3) .1040(10)
C12 .2999(7) .9319(2) 1.0721(3) .129(2)
O13 -.4180(3) .89450(10) .6579(2) .0980(10)
C14 -.0628(4) 1.00370(10) .6689(2) .0690(10)
C15 -.2339(5) 1.03130(10) .6071(2) .0830(10)
C16 -.2035(6) 1.0935(2) .5657(3) .1000(10)
C17 -.0138(7) 1.1248(2) .5869(3) .1060(10)
C18 .1561(6) 1.09660(10) .6473(3) .1050(10)
C19 .1318(5) 1.03560(10) .6883(3) .0890(10)
H8a -.1323(6) .7176(2) .6004(3) ?
H8b -.3156(6) .7818(2) .6044(3) ?
H8c -.2741(6) .7344(2) .7305(3) ?
H9a .2126(6) .72360(10) .6905(3) ?
H9b .1134(6) .74180(10) .8313(3) ?
H9c .3009(6) .79290(10) .7633(3) ?
H11a .2986(6) .8553(2) .9512(3) ?
H11b .4408(6) .9228(2) .9033(3) ?
H12a .4455(7) .9159(2) 1.1188(3) ?
H12b .1566(7) .9154(2) 1.117(3) ?
H12c .2988(7) .9828(2) 1.0692(3) ?
H15 -.3858(5) 1.00630(10) .5909(2) ?
H16 -.3339(6) 1.1164(2) .5163(3) ?
H17 .0039(7) 1.1727(2) .5557(3) ?
H18 .3078(6) 1.12170(10) .6627(3) ?
H19 .2651(5) 1.01290(10) .7357(3) ?
H4 .228(7) .8942(16) .739(4) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 N1 C2 95.8(2)
C14 N1 C4 129.6(2)
O13 C2 N1 133.1(2)
C4 C3 C2 84.3(2)
C5 C3 C4 113.8(2)
N7 C3 C4 114.7(2)
C3 C4 N1 87.8(2)
O10 C4 C3 116.2(2)
C8 N7 C3 113.1(2)
C9 N7 C8 112.5(2)
C12 C11 O10 107.7(3)
C19 C14 N1 118.7(2)
C16 C15 C14 117.5(3)
C18 C17 C16 120.7(3)
C18 C19 C14 120.1(3)
C14 N1 C2 134.5(2)
C3 C2 N1 92.1(2)
O13 C2 C3 134.8(2)
C5 C3 C2 113.8(2)
N7 C3 C2 113.8(2)
N7 C3 C5 113.4(2)
O10 C4 N1 110.1(2)
N6 C5 C3 176.6(4)
C9 N7 C3 112.0(2)
C11 O10 C4 113.2(2)
C15 C14 N1 120.3(2)
C19 C14 C15 121.0(2)
C17 C16 C15 121.2(3)
C19 C18 C17 119.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
H4 C4 1.07(5)
H8a C8 1.080
H8b C8 1.080
H8c C8 1.080
H9a C9 1.080
H9b C9 1.080
H9c C9 1.080
H11a C11 1.080
H11b C11 1.080
H12a C12 1.080
H12b C12 1.080
H12c C12 1.080
H15 C15 1.080
H16 C16 1.080
H17 C17 1.080
H18 C18 1.080
H19 C19 1.080
C2 N1 1.349(3)
C14 N1 1.416(3)
O13 C2 1.208(3)
C5 C3 1.484(3)
O10 C4 1.385(3)
C8 N7 1.464(4)
C11 O10 1.422(3)
C15 C14 1.377(3)
C16 C15 1.412(4)
C18 C17 1.370(5)
C4 N1 1.452(3)
C3 C2 1.543(3)
C4 C3 1.556(3)
N7 C3 1.445(3)
N6 C5 1.126(3)
C9 N7 1.457(3)
C12 C11 1.499(4)
C19 C14 1.381(4)
C17 C16 1.352(5)
C19 C18 1.382(4)
