1-Acetyl-3-[4-(methylsulfanyl)phenyl]-5-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazole
A. Thiruvalluvar; M. Subramanyam; R. J. Butcher; M. Mahalinga; Acta Crystallographica Section E 63 (2007) o4770–o4770; doi:10.1107/S1600536807058205

data_2216266
_publ_section_title
1-Acetyl-3-[4-(methylsulfanyl)phenyl]-5-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazole
_journal_coeditor_code           BQ2044
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4770
_journal_page_last               o4770
_journal_paper_doi               10.1107/S1600536807058205
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H17 N3 O3 S'
_chemical_formula_moiety         'C18 H17 N3 O3 S'
_chemical_formula_structural     'C18 H17 N3 O3 S'
_chemical_formula_sum            'C18 H17 N3 O3 S'
_chemical_formula_weight         355.42
_chemical_melting_point          396.0(10)
_chemical_name_common            pyrazole
_chemical_name_systematic
1-Acetyl-3-[4-(methylsulfanyl)phenyl]-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
_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
_cell_angle_beta                 91.651(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2630(2)
_cell_length_b                   35.631(2)
_cell_length_c                   9.0145(3)
_cell_measurement_reflns_used    4988
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4070
_cell_measurement_theta_min      4.5498
_cell_volume                     1689.75(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0450P)^2^+0.9398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                3490
_reflns_number_total             5637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        1689.76(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216266
_cod_database_fobs_code          2216266