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_2017629
_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          'C23 H26 Cl N3 O2'
_chemical_formula_moiety         'C23 H26 Cl N3 O2'
_chemical_formula_sum            'C23 H26 Cl N3 O2'
_chemical_formula_weight         411.92
_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-methoxybenzyl)acetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.546(7)
_cell_angle_beta                 95.790(9)
_cell_angle_gamma                116.035(9)
_cell_formula_units_Z            2
_cell_length_a                   10.0761(12)
_cell_length_b                   10.5208(8)
_cell_length_c                   11.1868(19)
_cell_measurement_reflns_used    4801
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.61
_cell_volume                     1043.4(2)
_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  0.0676
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0719P)^2^+0.3396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1538
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2017629