4-<i>p</i>-Anisyl-1,2'-diphenyl-3-<i>p</i>-tolyl-2',3'-dihydrospiro[2-pyrazoline-5,3'-isoquinolin]-4'(1'<i>H</i>)-one
Mehmet Akkurt; Sema Öztürk Yıldırım; Rahima Badri; Abdelali Kerbal; Taibi Ben Hadda; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) o5022–o5023; doi:10.1107/S1600536806041018

data_2211217
_publ_section_title
4-<i>p</i>-Anisyl-1,2'-diphenyl-3-<i>p</i>-tolyl-2',3'-dihydrospiro[2-pyrazoline-5,3'-isoquinolin]-4'(1'<i>H</i>)-one
_journal_coeditor_code           TK2086
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5022
_journal_page_last               o5023
_journal_paper_doi               10.1107/S1600536806041018
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C37 H31 N3 O2'
_chemical_formula_sum            'C37 H31 N3 O2'
_chemical_formula_weight         549.65
_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                 121.552(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6063(7)
_cell_length_b                   14.8988(6)
_cell_length_c                   19.4799(11)
_cell_measurement_reflns_used    43585
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.8
_cell_volume                     2870.5(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe, 2002)'
_computing_data_reduction        'X-RED32 (Stoe, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44195
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED32; Stoe, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0072(9)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.042
_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^)+(0.0609P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                4450
_reflns_number_total             6765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2086.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211217
_cod_database_fobs_code          2211217