Functionalized 3-(5-aryloxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(4-substituted-phenyl)prop-2-en-1-ones: synthetic pathway, and the structures of six examples
Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Asma; Manju, Nagaraja; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher; Acta Crystallographica Section E 76 (2020) 683–691; doi:10.1107/S2056989020005113

data_2243365
_publ_section_title
;
 Functionalized
 3-(5-aryloxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(4-substituted-phenyl)prop-2-en-1-ones:
 synthetic pathway, and the structures of six examples
;
_journal_coeditor_code           MW2158
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              683
_journal_page_last               691
_journal_paper_doi               10.1107/S2056989020005113
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C28 H21 Cl N2 O3'
_chemical_formula_moiety         'C28 H21 Cl N2 O3'
_chemical_formula_sum            'C28 H21 Cl N2 O3'
_chemical_formula_weight         468.92
_chemical_name_systematic
3-[5-(4-Chlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl]-1-[4-(prop-2-yn-1-yloxy)phenyl]prop-2-en-1-one
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_cell_length_c                   13.637(2)
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_computing_cell_refinement
;
APEX3/SAINT V8.37A (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
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SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics
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PLATON (Spek, 2020)
;
_computing_publication_material
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SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015b)
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;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0253
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         3.279
_diffrn_source                   'fine focussealed tube'
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
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_refine_diff_density_min         -0.450
_refine_ls_extinction_coef       0.092(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0384P)^2^+0.6832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                3930
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Ic
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_cod_database_fobs_code          2243365
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              13168
_shelx_res_checksum              14142
_shelxl_version_number           2.014