<i>O</i>,<i>O</i>-Diethyl [({1-[(2-chlorothiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}carbonyloxy)phenylmethyl]phosphonate
Xiao-Bao Chen; De-Qing Shi; Acta Crystallographica Section E 63 (2007) o158–o160; doi:10.1107/S1600536806051841

data_2211701
_publ_section_title
;<i>O</i>,<i>O</i>-Diethyl
 [({1-[(2-chlorothiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}carbonyloxy)phenylmethyl]phosphonate
;
_journal_coeditor_code           AT2175
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o158
_journal_page_last               o160
_journal_paper_doi               10.1107/S1600536806051841
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H22 Cl N4 O5 P S'
_chemical_formula_moiety         'C19 H22 Cl N4 O5 P S'
_chemical_formula_sum            'C19 H22 Cl N4 O5 P S'
_chemical_formula_weight         484.89
_chemical_name_systematic
;
O,O-Diethyl
[({1-[(2-chlorothiazol-5-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-
yl}carbonyloxy)phenylmethyl]phosphonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.715(2)
_cell_angle_beta                 94.826(2)
_cell_angle_gamma                92.492(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7691(12)
_cell_length_b                   9.3196(13)
_cell_length_c                   14.389(2)
_cell_measurement_reflns_used    4452
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.33
_cell_volume                     1159.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_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      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8265
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_correction_T_min  0.8810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1034P)^2^+0.3921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3943
_reflns_number_total             4709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2175.cif
_cod_data_source_block           I
_cod_database_code               2211701
_cod_database_fobs_code          2211701