<i>N</i>-[2-(4-Bromophenoxy)ethyl]acetamide
Shang, Zhen-Hua; Zhang, Hui-Li; Acta Crystallographica Section E 63 (2007) o2282–o2283; doi:10.1107/S160053680701447X

data_2213331
_publ_section_title
;
 <i>N</i>-[2-(4-Bromophenoxy)ethyl]acetamide
;
_journal_coeditor_code           HB2338
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2282
_journal_page_last               o2283
_journal_paper_doi               10.1107/S160053680701447X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H12 Br N O2'
_chemical_formula_moiety         'C10 H12 Br N O2'
_chemical_formula_sum            'C10 H12 Br N O2'
_chemical_formula_weight         258.12
_chemical_melting_point          .486E-305
_chemical_name_systematic
;
N-[2-(4-Bromophenoxy)ethyl]acetamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.882(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9957(16)
_cell_length_b                   9.340(3)
_cell_length_c                   11.700(4)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.61
_cell_measurement_theta_min      2.80
_cell_volume                     543.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3109
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.388
_refine_ls_abs_structure_details 'Flack (1983), with 915 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(16)
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1445
_reflns_number_total             2099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213331
_cod_database_fobs_code          2213331