<i>N</i>-(3-Chlorophenyl)-2-(4-isobutylphenyl)propanamide
Saeed, Aamer; Flörke, Ulrich; Acta Crystallographica Section E 62 (2006) o4322–o4324; doi:10.1107/S1600536806034921

data_2210561
_publ_section_title
;
 <i>N</i>-(3-Chlorophenyl)-2-(4-isobutylphenyl)propanamide
;
_journal_coeditor_code           CV2112
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4322
_journal_page_last               o4324
_journal_paper_doi               10.1107/S1600536806034921
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H22 Cl N O'
_chemical_formula_moiety         'C19 H22 Cl N O'
_chemical_formula_sum            'C19 H22 Cl N O'
_chemical_formula_weight         315.83
_chemical_name_systematic
;
N-(3-Chlorophenyl)-2-(4-isobutylphenyl)propanamide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.276(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8140(16)
_cell_length_b                   32.640(5)
_cell_length_c                   10.7522(18)
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.27
_cell_volume                     3443.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(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         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32978
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  420
_diffrn_standards_number         4205
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0910
_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^)+(0.1172P)^2^+1.5681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2564
_reflns_number_gt                4890
_reflns_number_total             7885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2112.cif
_cod_data_source_block           I
_cod_original_cell_volume        3443.3(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210561
_cod_database_fobs_code          2210561