#------------------------------------------------------------------------------
#$Date: 2016-03-04 12:18:45 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177462 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100182.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_1100182
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Björn'
'Harms, Klaus'
_publ_section_title
;
 Iron(II)-catalyzed intramolecular aminochlorination of alkenes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   4
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              287
_journal_page_last               288
_journal_paper_doi               10.1039/a909009f
_journal_year                    2000
_chemical_formula_moiety         'C10 H10 Cl1 N1 O2'
_chemical_formula_sum            'C10 H10 Cl N O2'
_chemical_name_systematic
;
threo-4-(Chloro(phenyl)methyl)-1,3-oxazolidin-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.175(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8902(2)
_cell_length_b                   5.8375(3)
_cell_length_c                   20.5524(7)
_cell_volume                     944.112
_diffrn_ambient_temperature      213
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_refine_ls_R_factor_gt           4.59
_refine_ls_wR_factor_gt          4.59
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H10 Cl1 N1 O2'
_cod_database_code               1100182
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.51420(6) 0.37874(10) 0.91426(3)
O1 O 0.90458(19) 0.3620(3) 1.06105(7)
N1 N 0.88553(19) 0.2441(4) 0.95366(8)
C1 C 0.8494(2) 0.2388(4) 1.01657(9)
O2 O 0.74148(17) 0.0648(3) 1.02684(6)
C2 C 0.7122(3) -0.0645(4) 0.96675(10)
C3 C 0.7841(2) 0.0859(4) 0.91370(9)
C4 C 0.6434(2) 0.1948(4) 0.86765(9)
C5 C 0.7028(2) 0.3185(4) 0.80906(9)
C6 C 0.6672(2) 0.2221(4) 0.74783(10)
C7 C 0.7180(3) 0.3322(5) 0.69242(11)
C8 C 0.8020(2) 0.5390(5) 0.69764(11)
C9 C 0.8403(3) 0.6349(5) 0.75884(12)
C10 C 0.7906(3) 0.5255(4) 0.81417(11)
H1 H 0.950(4) 0.362(5) 0.9416(14)
H2 H 0.585(3) -0.092(4) 0.9572(11)
H3 H 0.773(3) -0.214(5) 0.9734(10)
H4 H 0.859(3) -0.001(4) 0.8867(10)
H5 H 0.569(3) 0.060(4) 0.8530(11)
H6 H 0.597(3) 0.077(5) 0.7429(12)
H7 H 0.703(3) 0.263(5) 0.6532(13)
H8 H 0.831(3) 0.611(5) 0.6617(14)
H9 H 0.902(3) 0.780(5) 0.7617(11)
H10 H 0.820(3) 0.590(5) 0.8578(14)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
