4-(2-Chlorophenyl)-3-(2,6-dichlorophenyl)spiroisoxazoline-5,2'-benzo[4,5]imidazo[2,1-<i>b</i>]thiazol-3'-one dioxane hemisolvate
Chen, Hong-Liang; Feng, Ya-Qing; Li, Xiao-Fang; Wang, Guan; Acta Crystallographica Section E 59 (2003) o1128–o1129; doi:10.1107/S1600536803015009

data_2202925
_publ_section_title
;4-(2-Chlorophenyl)-3-(2,6-dichlorophenyl)spiroisoxazoline-5,2'-benzo[4,5]imidazo[2,1-<i>b</i>]thiazol-3'-one
 dioxane hemisolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1128
_journal_page_last               o1129
_journal_paper_doi               10.1107/S1600536803015009
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C23 H12 Cl3 N3 O2 S, 0.5C4 H8 O2'
_chemical_formula_moiety         'C23 H12 Cl3 N3 O2 S, 0.5C4 H8 O2'
_chemical_formula_sum            'C25 H16 Cl3 N3 O3 S'
_chemical_formula_weight         544.82
_chemical_name_systematic
;
4-(2-Chlorophenyl)-3-(2,6-dichlorophenyl)spiroisoxazoline-5,2'-
benzo[4,5]imidazo[2,1-b]thiazol-3'-one dioxane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.180(5)
_cell_angle_beta                 93.697(5)
_cell_angle_gamma                94.789(5)
_cell_formula_units_Z            2
_cell_length_a                   7.904(2)
_cell_length_b                   9.166(3)
_cell_length_c                   16.963(5)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      3.41
_cell_volume                     1192.8(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.026
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9829
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1977; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.049
_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^)+(0.084P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                3444
_reflns_number_total             4851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202925
_cod_database_fobs_code          2202925