6a-Methyl-7-phenylsulfonyl-6-phenylsulfonylmethyl-7,7a-dihydro-6a<i>H</i>-cyclopropa[<i>d</i>][1,2,3]triazolo[4,3-<i>b</i>]pyridazine acetone hemisolvate
Anna Katrusiak; Andrzej Katrusiak; Acta Crystallographica Section E 61 (2005) o2142–o2144; doi:10.1107/S1600536805018106

data_2206226
_publ_section_title
;6a-Methyl-7-phenylsulfonyl-6-phenylsulfonylmethyl-7,7a-dihydro-6a<i>H</i>-cyclopropa[<i>d</i>][1,2,3]triazolo[4,3-<i>b</i>]pyridazine
 acetone hemisolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2142
_journal_page_last               o2144
_journal_paper_doi               10.1107/S1600536805018106
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H18 N4 O4 S2, 0.5C3 H6 O'
_chemical_formula_moiety         'C20 H18 N4 O4 S2, 0.5C3 H6 O'
_chemical_formula_sum            'C21.5 H21 N4 O4.5 S2'
_chemical_formula_weight         471.54
_chemical_name_systematic
;
6a-Methyl-7-phenylsulfonyl-6-phenylsulfonylmethyl-7,7a-dihydro-6aH-
cyclopropa[d][1,2,3]triazolo[4,3-b]pyridazine:acetone solvate 2:1
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.242(6)
_cell_length_b                   9.5962(19)
_cell_length_c                   21.108(4)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.44
_cell_volume                     4524(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
Stereochemical Workstation (Siemens, 1989) and  Mercury (Version 1.3;
Bruno <i>et al.</i>, 2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_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  0.1576
_diffrn_reflns_av_sigmaI/netI    0.2453
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.2284
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                1569
_reflns_number_total             3985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6417.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21.50 H21 N4 O4.50 S2'
_cod_database_code               2206226
_cod_database_fobs_code          2206226