1-(3',6'-Dihydroxy-3-oxo-3<i>H</i>-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-[4-({4-[1-(4-fluorophenyl)-1<i>H</i>-imidazol-5-yl]pyridin-2-yl}amino)phenyl]thiourea methanol monosolvate
Ansideri, Francesco; Schollmeyer, Dieter; Koch, Pierre; IUCrData 1 (2016) x160840–; doi:10.1107/S2414314616008403

data_1543371
_publ_section_title
;
 1-(3',6'-Dihydroxy-3-oxo-3<i>H</i>-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-[4-({4-[1-(4-fluorophenyl)-1<i>H</i>-imidazol-5-yl]pyridin-2-yl}amino)phenyl]thiourea
 methanol monosolvate
;
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160840
_journal_paper_doi               10.1107/S2414314616008403
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C41 H27 F N6 O5 S, C H4 O'
_chemical_formula_moiety         'C41 H27 F N6 O5 S, C H4 O'
_chemical_formula_sum            'C42 H31 F N6 O6 S'
_chemical_formula_weight         766.79
_chemical_name_systematic
'1-(3',6'-Dihydroxy-3-oxo-3<i>H</i>-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-[4-({4-[1-(4-fluorophenyl)-1<i>H</i>-imidazol-5-yl]pyridin-2-yl}amino)phenyl]thiourea; methanol'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.283(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1825(8)
_cell_length_b                   17.7557(7)
_cell_length_c                   26.2236(13)
_cell_measurement_reflns_used    7245
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.32
_cell_volume                     7063.6(6)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2011
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2011
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23065
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.638
_diffrn_reflns_theta_min         2.317
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.377
_refine_ls_extinction_coef       0.00101(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.2397
_reflns_number_gt                3244
_reflns_number_total             8960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4047sup1.cif
_cod_data_source_block           I
_cod_database_code               1543371
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              5296
_shelx_res_checksum              95474
_cod_database_fobs_code 1543371