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_2017631
_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          'C26 H31 N3 O2 S2'
_chemical_formula_moiety         'C26 H31 N3 O2 S2'
_chemical_formula_sum            'C26 H31 N3 O2 S2'
_chemical_formula_weight         481.68
_chemical_name_systematic
;
<i>S</i>-[<i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-
<i>N</i>-(4-methylbenzyl)carbamoyl]methyl <i>O</i>-ethyl carbonodithioate
;
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_cell_angle_gamma                84.977(9)
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_cell_length_b                   11.3127(9)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.76
_cell_volume                     1258.5(3)
_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'
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         25.05
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_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_min  0.901
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4471
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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