Hydrogen-bonding patterns in three substituted <i>N</i>-benzyl-<i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)acetamides
López, Gerson; Jaramillo, L. Marina; Abonia, Rodrigo; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 66 (2010) o168–o173; doi:10.1107/S0108270110006244

data_2017630
_publ_section_title
;
 Hydrogen-bonding patterns in three substituted
 <i>N</i>-benzyl-<i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)acetamides
;
_journal_coeditor_code           SK3367
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o168
_journal_page_last               o173
_journal_paper_doi               10.1107/S0108270110006244
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H23 Cl2 N3 O'
_chemical_formula_moiety         'C22 H23 Cl2 N3 O'
_chemical_formula_sum            'C22 H23 Cl2 N3 O'
_chemical_formula_weight         416.33
_chemical_name_systematic
;
<i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-2-chloro-
<i>N</i>-(4-chlorobenzyl)acetamide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.662(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.120(2)
_cell_length_b                   10.7732(18)
_cell_length_c                   19.2751(14)
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.78
_cell_volume                     2091.2(6)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating-anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33228
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+2.2697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3328
_reflns_number_total             4792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3367.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017630
_cod_database_fobs_code          2017630