<i>N</i>-{4-[4-(4-Fluorophenyl)-1-methyl-2-[(<i>R</i>)-methylsulfinyl]-1<i>H</i>-imidazol-5-yl]-2-pyridyl}acetamide dihydrate
Bühler, Stefanie; Schollmeyer, Dieter; Hauser, Dominik; Albrecht, Wolfgang; Laufer, Stefan; Acta Crystallographica Section E 66 (2010) o121–; doi:10.1107/S1600536809051873

data_2224709
_publ_section_title
;<i>N</i>-{4-[4-(4-Fluorophenyl)-1-methyl-2-[(<i>R</i>)-methylsulfinyl]-1<i>H</i>-imidazol-5-yl]-2-pyridyl}acetamide
 dihydrate
;
_journal_coeditor_code           NC2170
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o121
_journal_paper_doi               10.1107/S1600536809051873
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H17 F N4 O2 S , 2H2 O'
_chemical_formula_moiety         'C18 H17 F N4 O2 S , 2H2 O'
_chemical_formula_sum            'C18 H21 F N4 O4 S'
_chemical_formula_weight         408.45
_chemical_name_systematic
;
<i>N</i>-{4-[4-(4-Fluorophenyl)-1-methyl-2-[(<i>R</i>)-methylsulfinyl]-
1<i>H</i>-imidazol-5-yl]-2-pyridyl}acetamide dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8178(2)
_cell_length_b                   14.3233(5)
_cell_length_c                   23.3694(9)
_cell_measurement_reflns_used    1669
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.9
_cell_volume                     1947.37(12)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10703
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.295
_refine_ls_abs_structure_details 'Flack (1983), 1949 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                2634
_reflns_number_total             4628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2170.cif
_cod_data_source_block           I
_cod_database_code               2224709
_cod_database_fobs_code          2224709