Reduced 3,4'-bipyrazoles from a simple pyrazole precursor: synthetic sequence, molecular structures and supramolecular assembly.
Cuartas, Viviana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher; Acta crystallographica. Section C, Structural chemistry 73 (2017) 784–790; doi:10.1107/S205322961701302X

data_2311920
_publ_section_title
;
 Reduced 3,4'-bipyrazoles from a simple pyrazole precursor: synthetic
 sequence, molecular structures and supramolecular assembly.
;
_journal_coeditor_code           SK3669
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              784
_journal_page_last               790
_journal_paper_doi               10.1107/S205322961701302X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C27 H24 Br N3 O'
_chemical_formula_moiety         'C27 H24 Br N3 O'
_chemical_formula_sum            'C27 H24 Br N3 O'
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_chemical_name_systematic
(<i>E</i>)-3-{5-[Benzyl(methyl)amino]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl}-1-(4-bromophenyl)prop-2-en-1-one
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_cell_length_c                   17.861(10)
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_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection       'APEX3 (Bruker2016)'
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_radiation_monochromator  'multilayer mirror'
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.174
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_diffrn_standards_interval_time  0
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_exptl_absorpt_process_details
;
(SADABS-2016/2; Bruker, 2016)
;
_exptl_crystal_colour            yellow
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0380P)^2^+18.3538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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