3-Bromo-<i>N</i>-(3,5-di-<i>tert</i>-butylphenyl)propanamide
Abo-Amer, Anwar; Al-Refai, Mahmoud; Puddephatt, Richard J.; Ali, Basem F.; Acta Crystallographica Section E 70 (2014) o770–; doi:10.1107/S1600536814012094

data_2239702
_publ_section_title
;
 3-Bromo-<i>N</i>-(3,5-di-<i>tert</i>-butylphenyl)propanamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o770
_journal_paper_doi               10.1107/S1600536814012094
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H26 Br N O'
_chemical_formula_moiety         'C17 H26 Br N O'
_chemical_formula_sum            'C17 H26 Br N O'
_chemical_formula_weight         340.30
_chemical_name_systematic
;
3-Bromo-<i>N</i>-(3,5-di-<i>tert</i>-butylphenyl)propanamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.436(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.666(2)
_cell_length_b                   11.4885(16)
_cell_length_c                   9.7829(14)
_cell_measurement_reflns_used    5619
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.20
_cell_volume                     1745.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21557
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_T_max  0.7887
_exptl_absorpt_correction_T_min  0.4546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+1.5001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                2738
_reflns_number_total             4005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2223sup1.cif
_cod_data_source_block           I
_cod_database_code               2239702
_cod_database_fobs_code          2239702
_shelx_estimated_absorpt_t_min   0.455
_shelx_estimated_absorpt_t_max   0.789
_shelx_hkl_checksum              15176
_shelx_res_checksum              42743
_shelxl_version_number           .2013