2-Bromo-<i>N</i>-(4-chlorophenyl)-2-methylpropanamide
Moreno-Fuquen, Rodolfo; Quintero, David E.; Zuluaga, Fabio; Kennedy, Alan R.; De Almeida Santos, Regina H.; Acta Crystallographica Section E 67 (2011) o2580–; doi:10.1107/S1600536811035562

data_2231911
_publ_section_title
;
 2-Bromo-<i>N</i>-(4-chlorophenyl)-2-methylpropanamide
;
_journal_coeditor_code           HG5088
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2580
_journal_paper_doi               10.1107/S1600536811035562
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H11 Br Cl N O'
_chemical_formula_moiety         'C10 H11 Br Cl N O'
_chemical_formula_sum            'C10 H11 Br Cl N O'
_chemical_formula_weight         276.56
_chemical_melting_point          386.0(10)
_chemical_name_systematic
;
2-Bromo-<i>N</i>-(4-chlorophenyl)-2-methylpropanamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7449(3)
_cell_length_b                   10.1063(3)
_cell_length_c                   22.8803(7)
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.89
_cell_volume                     2253.36(12)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9676
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0275P)^2^+1.8897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                2225
_reflns_number_total             2684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5088.cif
_cod_data_source_block           I
_cod_database_code               2231911
_cod_database_fobs_code          2231911