3-[5-(2,4-Dichlorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-4-hydroxy-2<i>H</i>-chromen-2-one
Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o437–o438; doi:10.1107/S1600536811001590

data_2229111
_publ_section_title
;
 3-[5-(2,4-Dichlorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-4-hydroxy-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           IS2660
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o437
_journal_page_last               o438
_journal_paper_doi               10.1107/S1600536811001590
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H16 Cl2 N2 O3'
_chemical_formula_moiety         'C24 H16 Cl2 N2 O3'
_chemical_formula_sum            'C24 H16 Cl2 N2 O3'
_chemical_formula_weight         451.29
_chemical_name_systematic
3-[5-(2,4-Dichlorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-4-hydroxy-2<i>H</i>-chromen-2-one
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.2420(10)
_cell_angle_beta                 88.8210(10)
_cell_angle_gamma                76.1810(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2583(2)
_cell_length_b                   11.5136(5)
_cell_length_c                   14.2248(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.66
_cell_measurement_theta_min      2.27
_cell_volume                     994.11(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22849
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.884
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.7425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                5151
_reflns_number_total             5747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2660.cif
_cod_data_source_block           I
_cod_database_code               2229111
_cod_database_fobs_code          2229111