1-(4-Chlorophenyl)-4-(2-furoyl)-3-(2-furyl)-1<i>H</i>-pyrazol-5-ol
Li, Jin-Zhou; Zhang, Heng-Qiang; Li, Hong-Xin; Che, Pi-Zhi; Wang, Tian-Chi; Acta Crystallographica Section E 63 (2007) o1289–o1290; doi:10.1107/S1600536807006538

data_2212535
_publ_section_title
;
 1-(4-Chlorophenyl)-4-(2-furoyl)-3-(2-furyl)-1<i>H</i>-pyrazol-5-ol
;
_journal_coeditor_code           DN3038
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1289
_journal_page_last               o1290
_journal_paper_doi               10.1107/S1600536807006538
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H11 Cl N2 O4'
_chemical_formula_moiety         'C18 H11 Cl N2 O4'
_chemical_formula_sum            'C18 H11 Cl N2 O4'
_chemical_formula_weight         354.74
_chemical_melting_point          464
_chemical_name_systematic
;
1-(4-Chlorphenyl)-4-(2-furoyl)-3-(2-furyl)-1H-pyrazol-5-ol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.82220(10)
_cell_length_b                   19.1260(3)
_cell_length_c                   14.3158(2)
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.13
_cell_volume                     1590.41(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19802
_diffrn_reflns_theta_full        30.86
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0509P)^2^+0.2462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2944
_reflns_number_total             4999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212535
_cod_database_fobs_code          2212535