Hydrogen-bonded chains in 3-<i>tert</i>-butyl-5-[(4-methoxybenzyl)amino]-1-phenyl-1<i>H</i>-pyrazole and tetramolecular hydrogen-bonded aggregates in 5-[(benzotriazol-1-ylmethyl)(4-methoxybenzyl)amino]-3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazole
Abonía, Rodrigo; Rengifo, Emerson; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 63 (2007) o29–o32; doi:10.1107/S0108270106050335

data_2015753
_publ_section_title
;Hydrogen-bonded chains in
 3-<i>tert</i>-butyl-5-[(4-methoxybenzyl)amino]-1-phenyl-1<i>H</i>-pyrazole
 and tetramolecular hydrogen-bonded aggregates in
 5-[(benzotriazol-1-ylmethyl)(4-methoxybenzyl)amino]-3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazole
;
_journal_coeditor_code           LN3029
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o29
_journal_page_last               o32
_journal_paper_doi               10.1107/S0108270106050335
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H30 N6 O'
_chemical_formula_moiety         'C28 H30 N6 O'
_chemical_formula_sum            'C28 H30 N6 O'
_chemical_formula_weight         466.58
_chemical_name_systematic
;
5-[(benzotriazol-1-ylmethyl)(4-methoxybenzyl)amino]-3-tert-butyl-1-
phenyl-1H-pyrazole
;
_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                 96.0730(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5184(2)
_cell_length_b                   18.5142(5)
_cell_length_c                   21.7580(5)
_cell_measurement_reflns_used    11492
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.45
_cell_volume                     5014.5(2)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55879
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.5141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                7071
_reflns_number_total             11492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln3029.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015753
_cod_database_fobs_code          2015753