#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003670.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_2003670
loop_
_publ_author_name
'Banks, R. E.'
'DuBoisson, R. A.'
'Pritchard, R. G.'
'Tipping, A. E.'
_publ_section_title
;
 (Z)-2-(4-Fluorophenyl)-3-(3-nitrophenyl)-5-phenylisoxazolidine: the Major
 Isomer Formed by 1,3-Dipolar Addition of an Arylnitrone to Styrene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1434
_journal_page_last               1435
_journal_paper_doi               10.1107/S0108270194014757
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesized at UMIST'
_chemical_formula_moiety         'C21 H17 F1 N2 O3'
_chemical_formula_structural     'C21 H17 F1 N2 O3'
_chemical_formula_sum            'C21 H17 F N2 O3'
_chemical_formula_weight         364.38
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.47(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.556(2)
_cell_length_b                   15.332(4)
_cell_length_c                   10.427(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      6.00
_cell_volume                     888(1)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ω/2-θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  1.36
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1887
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0929
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.17864
_refine_diff_density_min         -0.19135
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       38(1)x10^-7^
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_all   ?
_refine_ls_goodness_of_fit_obs   1.649
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         856
_refine_ls_R_factor_obs          0.0617
_refine_ls_shift/esd_max         0.0775
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         ?
_refine_ls_wR_factor_obs         0.0701
_reflns_number_observed          856
_reflns_number_total             1638
_reflns_observed_criterion       F>3\s(F)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H17 F1 N2 O3'
_cod_database_code               2003670
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 0.719(1) 0.6692 0.5323(6) 0.051(3)
N2 0.890(2) 0.7282(7) 0.4764(8) 0.058(5)
C3 1.111(2) 0.7185(9) 0.553(1) 0.059(6)
C4 1.096(2) 0.6271(8) 0.614(1) 0.071(7)
C5 0.863(2) 0.5898(8) 0.559(1) 0.069(7)
C11 0.899(2) 0.7191(8) 0.343(1) 0.051(5)
C12 1.079(2) 0.7620(9) 0.271(1) 0.060(6)
C13 1.076(2) 0.7613(10) 0.141(1) 0.068(7)
C14 0.886(3) 0.7182(10) 0.075(1) 0.076(7)
C15 0.720(2) 0.6748(9) 0.140(1) 0.064(6)
C16 0.721(2) 0.6765(9) 0.275(1) 0.064(6)
C21 1.143(2) 0.7896(8) 0.6487(10) 0.045(5)
C22 0.978(2) 0.8575(8) 0.6619(9) 0.048(5)
C23 1.014(2) 0.9175(8) 0.760(1) 0.058(6)
C24 1.209(2) 0.9144(10) 0.844(1) 0.067(7)
C25 1.375(2) 0.8497(10) 0.829(1) 0.075(7)
C26 1.341(2) 0.7858(9) 0.732(1) 0.069(7)
C31 0.706(2) 0.5343(8) 0.643(1) 0.057(6)
C32 0.594(2) 0.4629(9) 0.588(1) 0.061(6)
C33 0.432(3) 0.4165(10) 0.662(2) 0.088(9)
C34 0.392(3) 0.436(1) 0.783(2) 0.10(1)
C35 0.510(3) 0.504(1) 0.839(1) 0.089(8)
C36 0.661(3) 0.553(1) 0.769(1) 0.086(9)
F14 0.884(1) 0.7200(7) -0.0539(7) 0.106(5)
N23 0.841(2) 0.9878(8) 0.769(1) 0.070(6)
O23A 0.712(2) 1.0065(8) 0.678(1) 0.097(6)
O23B 0.823(2) 1.0234(8) 0.873(1) 0.100(6)
H3 1.2449 0.7195 0.4968 0.0704
H4A 1.2302 0.5923 0.5902 0.0855
H4B 1.0895 0.6309 0.7049 0.0855
H5 0.8951 0.5598 0.4814 0.0836
H12 1.2045 0.7919 0.3151 0.0723
H13 1.1999 0.7896 0.0952 0.0817
H15 0.5995 0.6426 0.0954 0.0763
H16 0.5961 0.6477 0.3205 0.0768
H22 0.8448 0.8626 0.6050 0.0570
H24 1.2259 0.9563 0.9108 0.0810
H25 1.5133 0.8474 0.8838 0.0896
H26 1.4551 0.7400 0.7232 0.0829
H32 0.6282 0.4460 0.5026 0.0732
H33 0.3479 0.3692 0.6237 0.1053
H34 0.2811 0.4024 0.8311 0.1219
H35 0.4840 0.5177 0.9265 0.1064
H36 0.7400 0.6010 0.8085 0.1037
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C 'International Tables' 0.002 0.002
H 'International Tables' 0.000 0.000
F 'International Tables' 0.014 0.010
N 'International Tables' 0.004 0.003
O 'International Tables' 0.008 0.006
