2,2-Dibromo-<i>N</i>-(4-fluorophenyl)acetamide
Qian, Xiangjun; Fang, Zheng; Bao, Shuxin; Guo, Kai; Wei, Ping; Acta Crystallographica Section E 68 (2012) o1824–; doi:10.1107/S1600536812021174

data_2235195
_publ_section_title
;
 2,2-Dibromo-<i>N</i>-(4-fluorophenyl)acetamide
;
_journal_coeditor_code           PV2533
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1824
_journal_paper_doi               10.1107/S1600536812021174
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H6 Br2 F N O'
_chemical_formula_moiety         'C8 H6 Br2 F N O'
_chemical_formula_sum            'C8 H6 Br2 F N O'
_chemical_formula_weight         310.96
_chemical_name_systematic
;
2,2-Dibromo-<i>N</i>-(4-fluorophenyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_cell_angle_beta                 96.33(3)
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_cell_formula_units_Z            4
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
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_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
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_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008), ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonious CAD-4'
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
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_exptl_absorpt_coefficient_mu    8.059
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         1827
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             1827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2533.cif
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_cod_original_cell_volume        1002.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235195
_cod_database_fobs_code          2235195