Ethyl 2-{2-[(1-methyl-2-phenyl-1<i>H</i>-indol-3-yl)diazenyl]thiazol-4-yl}acetate
Seferoğlu, Zeynel; Hökelek, Tuncer; Şahin, Ertan; Saylam, Aytül; Ertan , Nermin; Acta Crystallographica Section E 62 (2006) o5488–o5489; doi:10.1107/S1600536806046800

data_2211328
_publ_section_title
;
 Ethyl
 2-{2-[(1-methyl-2-phenyl-1<i>H</i>-indol-3-yl)diazenyl]thiazol-4-yl}acetate
;
_journal_coeditor_code           CI2202
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5488
_journal_page_last               o5489
_journal_paper_doi               10.1107/S1600536806046800
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H20 N4 O2 S'
_chemical_formula_moiety         'C22 H20 N4 O2 S'
_chemical_formula_sum            'C22 H20 N4 O2 S'
_chemical_formula_weight         404.48
_chemical_name_systematic
;
Ethyl 2-{[(2-phenyl-1H-indol-3-yl)diazenyl]thiazol-4-yl}acetate
;
_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                 101.07(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5545(3)
_cell_length_b                   16.5418(2)
_cell_length_c                   13.1399(3)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.4973
_cell_measurement_theta_min      2.4967
_cell_volume                     2038.1(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_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      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       \w
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46983
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0484P)^2^+0.5149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                3841
_reflns_number_total             6248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2202.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211328
_cod_database_fobs_code          2211328