1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}propan-1-one
Narayana, B.; Salian, Vinutha V.; Sarojini, Balladka K.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o763–o764; doi:10.1107/S1600536814013075

data_2239655
_publ_section_title
;
 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}propan-1-one
;
_journal_coeditor_code           IS5364
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o763
_journal_page_last               o764
_journal_paper_doi               10.1107/S1600536814013075
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H23 Cl N2 O'
_chemical_formula_moiety         'C21 H23 Cl N2 O'
_chemical_formula_sum            'C21 H23 Cl N2 O'
_chemical_formula_weight         354.86
_chemical_name_systematic
;
1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}propan-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
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_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
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_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
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_computing_structure_solution
'<i>SUPERFLIP</i> (Palatinus <i>et al.</i>, 2012)'
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_l_min       -14
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;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0778P)^2^+0.2126P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_original_cell_volume        916.13(12)
_cod_database_code               2239655
_cod_database_fobs_code          2239655