<i>N</i>-(4-Bromo-2-methylphenyl)pivalamide
Qing, Wei-Xia; Zhang, Wei; Acta Crystallographica Section E 65 (2009) o2313–; doi:10.1107/S1600536809034345

data_2223261
_publ_section_title
;
 <i>N</i>-(4-Bromo-2-methylphenyl)pivalamide
;
_journal_coeditor_code           AT2861
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2313
_journal_paper_doi               10.1107/S1600536809034345
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H16 Br N O'
_chemical_formula_moiety         'C12 H16 Br N O'
_chemical_formula_sum            'C12 H16 Br N O'
_chemical_formula_weight         270.17
_chemical_name_systematic
;
<i>N</i>-(4-Bromo-2-methylphenyl)pivalamide
;
_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                 117.877(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.764(3)
_cell_length_b                   19.584(5)
_cell_length_c                   12.956(3)
_cell_measurement_reflns_used    3412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.40
_cell_measurement_theta_min      2.20
_cell_volume                     2638.5(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.1130
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24481
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.093
_exptl_absorpt_correction_T_max  0.4377
_exptl_absorpt_correction_T_min  0.3566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          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^)+(0.0858P)^2^+4.1364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                1875
_reflns_number_total             4634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2861.cif
_cod_data_source_block           I
_cod_original_cell_volume        2638.5(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223261
_cod_database_fobs_code          2223261