(<i>Z</i>)-<i>N</i>-4-Fluorophenyl-<i>C</i>-phenylnitrone. Confirmation that the Exclusive Product of the Reaction Between Benzaldehyde and 4-Fluorophenylhydroxylamine is the <i>Z</i> Isomer
Banks, R. E.; DuBoisson, R. A.; Pritchard, R. G.; Tipping, A. E.; Acta Crystallographica Section C 51 (1995) 1470–1472; doi:10.1107/S0108270194014745

data_2003669
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-4-Fluorophenyl-<i>C</i>-phenylnitrone.
 Confirmation that the Exclusive Product of the Reaction Between
 Benzaldehyde and 4-Fluorophenylhydroxylamine is the <i>Z</i> Isomer
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1470
_journal_page_last               1472
_journal_paper_doi               10.1107/S0108270194014745
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H10 F1 N1 O1'
_chemical_formula_sum            'C13 H10 F N O'
_chemical_formula_weight         215.23
_chemical_melting_point          445.5(5)
_chemical_name_systematic        (Z)-N-4-Fluorophenyl-C-phenylnitrone
_space_group_IT_number           14
_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                 90.90(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.590(2)
_cell_length_b                   25.299(4)
_cell_length_c                   7.310(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.75
_cell_measurement_theta_min      5.19
_cell_volume                     1033.7(5)
_computing_cell_refinement
;
CAD-4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_data_collection
;
CAD-4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
' TEXSAN FINISH. Literature Survey: CSSR (1984)'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2097
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0943
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             448.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30436
_refine_diff_density_min         -0.21486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.478
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         740
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0561
_refine_ls_shift/esd_max         0.0101
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0695
_reflns_number_observed          740
_reflns_number_total             1861
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1138.cif
_cod_data_source_block           U045zzz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '445-446' was changed to '445.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1034.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H10 F1 N1 O1'
_cod_database_code               2003669