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_2243364
_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-(2-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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_computing_cell_refinement
;
APEX3/SAINT V8.37A (Bruker, 2016)
;
_computing_data_collection
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APEX3 (Bruker, 2016)
;
_computing_data_reduction
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SAINT/XPREP (Bruker, 2016)
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_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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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 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_source                   'fine focussealed tube'
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;
(SADABS; Bruker, 2016)
;
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_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.407
_refine_ls_extinction_coef       0.154(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0851
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_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^)+(0.0448P)^2^+0.9732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1554
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2243364
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              25628
_shelx_res_checksum              73058
_shelxl_version_number           2.014