#------------------------------------------------------------------------------
#$Date: 2017-09-12 16:02:29 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003185.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_2003185
loop_
_publ_author_name
'Tinant, Bernard'
'Declercq, Jean-Paul'
'Bouillon, Jean-Philippe'
_publ_section_title
;
 Oxime of 1-Methyl-3-trifluoroacetylpyrrolidin-2-one
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              270
_journal_page_last               272
_journal_paper_doi               10.1107/S0108270194010930
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C7 H9 F3 N2 O2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C7 H9 F3 N2 O2'
_chemical_formula_weight         210.16
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.78(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.685(3)
_cell_length_b                   7.128(2)
_cell_length_c                   13.572(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     923.3(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.149
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelipiped
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003185
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 1 0.1506(3) -0.1790(4) 0.3546(2) 0.0561(7)
C2 1 0.1133(3) -0.0089(4) 0.3203(2) 0.0425(7)
C3 1 0.1254(3) -0.0006(4) 0.2097(2) 0.0461(7)
C4 1 0.2059(5) -0.1765(5) 0.1925(3) 0.0699(11)
H4A 1 0.3029(5) -0.1468(5) 0.1895(3) 0.121(7)
H4B 1 0.1645(5) -0.2369(5) 0.1304(3) 0.121(7)
C5 1 0.1961(5) -0.3039(5) 0.2821(3) 0.0780(12)
H5A 1 0.1285(5) -0.4036(5) 0.2635(3) 0.121(7)
H5B 1 0.2864(5) -0.3590(5) 0.3084(3) 0.121(7)
C6 1 0.1376(6) -0.2443(6) 0.4548(3) 0.0871(13)
H6A 1 0.1708(6) -0.3711(6) 0.4634(3) 0.121(7)
H6B 1 0.0411(6) -0.2392(6) 0.4628(3) 0.121(7)
H6C 1 0.1924(6) -0.1653(6) 0.5038(3) 0.121(7)
O7 1 0.0708(2) 0.1153(3) 0.3695(2) 0.0555(6)
C8 1 0.1922(3) 0.1776(4) 0.1806(2) 0.0441(7)
N9 1 0.3044(3) 0.2517(3) 0.2236(2) 0.0492(7)
O10 1 0.3667(2) 0.1507(3) 0.3065(2) 0.0572(6)
C11 1 0.1243(4) 0.2791(5) 0.0882(2) 0.0527(8)
F12 1 0.0112(3) 0.3654(5) 0.0996(2) 0.1152(12)
F13 1 0.2047(3) 0.4091(4) 0.0577(2) 0.0936(9)
F14 1 0.0942(4) 0.1644(4) 0.0121(2) 0.1173(12)
H3 1 0.0272(63) 0.0004(71) 0.1783(39) 0.121(7)
H10 1 0.4569(66) 0.2394(74) 0.3293(36) 0.121(7)
