(<i>E</i>)-3-<i>tert</i>-Butyl-4-(4-chlorobenzyl)-<i>N</i>-(4-chlorobenzylidene)-1-phenyl-1<i>H</i>-pyrazol-5-amine: sheets built from π-stacked hydrogen-bonded dimers
Quiroga, Jairo; Pantoja, Dayana; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 69 (2013) 1039–1042; doi:10.1107/S0108270113020246

data_2019149
_publ_section_title
;
 (<i>E</i>)-3-<i>tert</i>-Butyl-4-(4-chlorobenzyl)-<i>N</i>-(4-chlorobenzylidene)-1-phenyl-1<i>H</i>-pyrazol-5-amine:
 sheets built from \p-stacked hydrogen-bonded dimers
;
_journal_coeditor_code           YF3046
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1039
_journal_page_last               1042
_journal_paper_doi               10.1107/S0108270113020246
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C27 H25 Cl2 N3'
_chemical_formula_moiety         'C27 H25 Cl2 N3'
_chemical_formula_sum            'C27 H25 Cl2 N3'
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_chemical_name_systematic
(<i>E</i>)-3-<i>tert</i>-Butyl-4-(4-chlorobenzyl)-<i>N</i>-(4-chlorobenzylidene)-1-phenyl-1<i>H</i>-pyrazol-5-amine
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_atom_sites_solution_secondary   difmap
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.92
_cell_volume                     1145.8(3)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_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 & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0773P)^2^+0.9567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                3063
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_reflns_threshold_expression     I>2\s(I)
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