{(3<i>S</i>,5<i>R</i>)-5-(2,4-Difluorophenyl)-5-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate
Ma, Qing-Shuang; Wang, Xiao-Guang; Xu, Lei; Bin, Sun; Xia, Dao-Hong; Zheng, Geng-Xiu; IUCrData 2 (2017) x170242–; doi:10.1107/S2414314617002425

data_1545503
_publ_section_title
;
 {(3<i>S</i>,5<i>R</i>)-5-(2,4-Difluorophenyl)-5-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           SJ4084
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170242
_journal_paper_doi               10.1107/S2414314617002425
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C21 H21 F2 N3 O4 S'
_chemical_formula_moiety         'C21 H21 F2 N3 O4 S'
_chemical_formula_sum            'C21 H21 F2 N3 O4 S'
_chemical_formula_weight         449.47
_chemical_name_systematic
'{(3<i>S</i>,5<i>R</i>)-5-(2,4-Difluorophenyl)-5-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7973(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.93718(11)
_cell_length_b                   16.9484(3)
_cell_length_c                   10.8841(2)
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3200
_cell_measurement_theta_min      4.1550
_cell_volume                     1063.62(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL96 (Sheldrick, 2008)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11514
_diffrn_reflns_theta_full        66.57
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' '
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details
;
Flack (1983) ???? Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.014(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0438P)^2^+0.0885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                3465
_reflns_number_total             3732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj4084sup1.cif
_cod_data_source_block           I
_cod_database_code               1545503
_cod_database_fobs_code          1545503