2-[3-(4-Chlorophenyl)pyrazol-5-yl]-1-(2-hydroxy-4-methoxyphenyl)ethanone
Errington, William; Kumar, Rajesh; Kumar, Naresh; Parmar, Virinder S.; Roy, Sucharita; Acta Crystallographica Section E 57 (2001) o1084–o1086; doi:10.1107/S1600536801017421

data_2200780
_publ_section_title
;
 2-[3-(4-Chlorophenyl)pyrazol-5-yl]-1-(2-hydroxy-4-methoxyphenyl)ethanone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1084
_journal_page_last               o1086
_journal_paper_doi               10.1107/S1600536801017421
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H15 Cl N2 O3'
_chemical_formula_moiety         'C18 H15 Cl N2 O3'
_chemical_formula_sum            'C18 H15 Cl N2 O3'
_chemical_formula_weight         342.77
_chemical_name_systematic
;
2-[3-(4-Chlorophenyl)pyrazol-5-yl]-1-(2-hydroxy-4-methoxyphenyl)ethanone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.338(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.1055(18)
_cell_length_b                   7.5383(11)
_cell_length_c                   13.8612(14)
_cell_measurement_reflns_used    3596
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.71
_cell_volume                     3145.7(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1994)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0368
_diffrn_reflns_av_sigmaI/netI    .0505
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8778
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .262
_exptl_absorpt_correction_T_max  .9793
_exptl_absorpt_correction_T_min  .9024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .08
_refine_diff_density_max         .228
_refine_diff_density_min         -.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .913
_refine_ls_R_factor_all          .0730
_refine_ls_R_factor_gt           .0420
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1052
_reflns_number_gt                2145
_reflns_number_total             3425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2 /c'
_cod_database_code               2200780
_cod_database_fobs_code          2200780