<i>N</i>-(3-Chloro-4-fluorophenyl)acetamide
Fun, Hoong-Kun; Loh, Wan-Sin; Shetty, Divya N.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o1348–; doi:10.1107/S160053681201416X

data_2234621
_publ_section_title
;
 <i>N</i>-(3-Chloro-4-fluorophenyl)acetamide
;
_journal_coeditor_code           HB6705
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1348
_journal_paper_doi               10.1107/S160053681201416X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H7 Cl F N O'
_chemical_formula_moiety         'C8 H7 Cl F N O'
_chemical_formula_sum            'C8 H7 Cl F N O'
_chemical_formula_weight         187.60
_chemical_name_systematic
;
<i>N</i>-(3-Chloro-4-fluorophenyl)acetamide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.432(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6776(4)
_cell_length_b                   12.7671(7)
_cell_length_c                   9.8130(4)
_cell_measurement_reflns_used    5541
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      36.80
_cell_measurement_theta_min      2.98
_cell_volume                     793.35(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14562
_diffrn_reflns_theta_full        36.89
_diffrn_reflns_theta_max         36.89
_diffrn_reflns_theta_min         3.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.1402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                3173
_reflns_number_total             3971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6705.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234621
_cod_database_fobs_code          2234621