3-(4-Methylphenyl)-5-[4-(methylthio)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
Butcher, Ray J.; Jasinski, Jerry P.; Prasad, D. Jagadeesh; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o4005–o4006; doi:10.1107/S1600536807043000

data_2215368
_publ_section_title
3-(4-Methylphenyl)-5-[4-(methylthio)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
_journal_coeditor_code           BT2481
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4005
_journal_page_last               o4006
_journal_paper_doi               10.1107/S1600536807043000
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 N2 O S'
_chemical_formula_moiety         'C18 H18 N2 O S'
_chemical_formula_sum            'C18 H18 N2 O S'
_chemical_formula_weight         310.40
_chemical_name_systematic
;
3-(4-methylphenyl)-5-[4-(methylthio)phenyl]-4,
5-dihydro-1H-pyrazole-1-carbaldehyde
;
_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
_cell_angle_alpha                83.57(2)
_cell_angle_beta                 81.70(2)
_cell_angle_gamma                64.16(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3751(17)
_cell_length_b                   6.9998(17)
_cell_length_c                   19.791(5)
_cell_measurement_reflns_used    4927
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.4674
_cell_measurement_theta_min      4.9901
_cell_volume                     785.3(4)
_computing_cell_refinement       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 2000)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2000)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14289
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         4.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                2591
_reflns_number_total             5145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2481.cif
_cod_data_source_block           I
_cod_database_code               2215368
_cod_database_fobs_code          2215368