2-[2-(2,6-Dichlorobenzyloxy)-2-phenylethyl]-2<i>H</i>-indazole
Özel Güven, Özden; Türk, Gökhan; Adler, Philip D. F.; Coles, Simon J.; Hökelek, Tuncer; Acta Crystallographica Section E 70 (2014) o410–; doi:10.1107/S1600536814004887

data_2239260
_publ_section_title
;
 2-[2-(2,6-Dichlorobenzyloxy)-2-phenylethyl]-2<i>H</i>-indazole
;
_journal_coeditor_code           XU5774
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o410
_journal_paper_doi               10.1107/S1600536814004887
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H18 Cl2 N2 O'
_chemical_formula_moiety         'C22 H18 Cl2 N2 O'
_chemical_formula_sum            'C22 H18 Cl2 N2 O'
_chemical_formula_weight         397.28
_chemical_name_systematic
;
2-[2-(2,6-Dichlorobenzyloxy)-2-phenylethyl]-2<i>H</i>-indazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.871(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2399(4)
_cell_length_b                   5.3814(3)
_cell_length_c                   23.0461(6)
_cell_measurement_reflns_used    14300
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      3.2
_cell_volume                     1889.84(13)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       '\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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18118
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear-SM Expert</i>; Rigaku, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0441P)^2^+1.2113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3685
_reflns_number_total             4737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5774sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239260
_cod_database_fobs_code          2239260